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Computational Materials Science
Journal Prestige (SJR): 1.766  Citation Impact (citeScore): 3 Number of Followers: 25  Hybrid journal (It can contain Open Access articles)ISSN (Print) 0927-0256 - ISSN (Online) 0927-0256 Published by Elsevier  [2906 journals]
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- Recent progress on the mesoscale modeling of architected thin-films via
phase-field formulations of physical vapor deposition-
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Abstract: Publication date: August 2022Source: Computational Materials Science, Volume 211Author(s): James A. Stewart
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- The role of carbon allotropes on the radiation resistance of Cu-based
nanocomposites: An atomistic, energetic, and thermodynamic perspective-
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Abstract: Publication date: August 2022Source: Computational Materials Science, Volume 211Author(s): Maryam Amini, Behnam Azadegan, Hamed Akbarzadeh, Reza Gharaei
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- Sr2+ and Ba2+ salts induced conformational structure of sodium
polyacrylate PAA investigated by molecular dynamics simulations-
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Abstract: Publication date: August 2022Source: Computational Materials Science, Volume 211Author(s): Abhishek Kumar Gupta
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- Monte-Carlo modeling of phonon thermal transport using DFT-based
anisotropic dispersion relations over the full Brillouin zone-
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Abstract: Publication date: August 2022Source: Computational Materials Science, Volume 211Author(s): Jie Peng, W. Ryan Deskins, Anter El-Azab
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- Screening for shape memory alloys with narrow thermal hysteresis using
combined XGBoost and DFT calculation-
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Abstract: Publication date: August 2022Source: Computational Materials Science, Volume 211Author(s): Xiaohua Tian, Liwen Zhou, Kun Zhang, Qiu Zhao, Hongxing Li, Dingding Shi, Tianyou Ma, Cheng Wang, Qinlong Wen, Changlong Tan
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- Crystal structure prediction with machine learning-based element
substitution-
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Abstract: Publication date: August 2022Source: Computational Materials Science, Volume 211Author(s): Minoru Kusaba, Chang Liu, Ryo Yoshida
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A b i n i t i o
atomistically informed Eshelby’s ellipsoidal inclusion-
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Abstract: Publication date: August 2022Source: Computational Materials Science, Volume 211Author(s): Akio Ishii
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- High-dimensional Bayesian optimization of 23 hyperparameters over 100
iterations for an attention-based network to predict materials property: A
case study on CrabNet using Ax platform and SAASBO-
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Abstract: Publication date: August 2022Source: Computational Materials Science, Volume 211Author(s): Sterling G. Baird, Marianne Liu, Taylor D. Sparks
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- mechanoChemML: A software library for machine learning in computational
materials physics-
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Abstract: Publication date: August 2022Source: Computational Materials Science, Volume 211Author(s): X. Zhang, G.H. Teichert, Z. Wang, M. Duschenes, S. Srivastava, E. Livingston, J. Holber, M. Faghih Shojaei, A. Sundararajan, K. Garikipati
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- Efficiency of the vacancy pipe diffusion along an edge dislocation in MgO
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Abstract: Publication date: August 2022Source: Computational Materials Science, Volume 211Author(s): Marie Landeiro Dos Reis, Yvelin Giret, Philippe Carrez, Patrick Cordier
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- Designing active layer of organic solar cells using multi-fidelity
molecular simulations and spectral density function-
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Abstract: Publication date: August 2022Source: Computational Materials Science, Volume 211Author(s): Umar Farooq Ghumman, Anton van Beek, Joydeep Munshi, TeYu Chien, Ganesh Balasubramanian, Wei Chen
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- PSO-SVR predicting for the Ehull of ABO3-type compounds to screen the
thermodynamic stable perovskite candidates based on multi-scale
descriptors-
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Abstract: Publication date: August 2022Source: Computational Materials Science, Volume 211Author(s): Lanping Chen, Xuechen Wang, Wenjie Xia, Changhai Liu
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- Parallel GPU-accelerated adaptive mesh refinement on two-dimensional
phase-field lattice Boltzmann simulation of dendrite growth-
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Abstract: Publication date: August 2022Source: Computational Materials Science, Volume 211Author(s): Shinji Sakane, Takayuki Aoki, Tomohiro Takaki
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- Atomistic investigation of elementary dislocation properties influencing
mechanical behaviour of Cr15Fe46Mn17Ni22 alloy and Cr20Fe70Ni10 alloy-
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Abstract: Publication date: August 2022Source: Computational Materials Science, Volume 211Author(s): Ayobami Daramola, Anna Fraczkiewicz, Giovanni Bonny, Akiyoshi Nomoto, Gilles Adjanor, Christophe Domain, Ghiath Monnet
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- Accelerated computation of lattice thermal conductivity using neural
network interatomic potentials-
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Abstract: Publication date: August 2022Source: Computational Materials Science, Volume 211Author(s): Jeong Min Choi, Kyeongpung Lee, Sangtae Kim, Minseok Moon, Wonseok Jeong, Seungwu Han
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- A virtual sample generation algorithm supporting machine learning with a
small-sample dataset: A case study for rubber materials-
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Abstract: Publication date: August 2022Source: Computational Materials Science, Volume 211Author(s): Lijun Shen, Quan Qian
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- Enhanced thermoelectric performance from bulk to monolayer BiSbS3 from
first principle study-
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Abstract: Publication date: August 2022Source: Computational Materials Science, Volume 211Author(s): Bin Xu, Shaoheng Yuan, Xinyu Liu, Shanshan Ma, Jing Zhang, Yusheng Wang, Jifang Li, Zihua Gu, Lin Yi
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- Chemical weathering mechanism of Albite-rich rocks in Grottoes under an
acidic environment: An atomistic view from ReaxFF simulation-
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Abstract: Publication date: August 2022Source: Computational Materials Science, Volume 211Author(s): Junxia Wang
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- Speeding up tight binding calculations using zone-folding methods
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Abstract: Publication date: August 2022Source: Computational Materials Science, Volume 211Author(s): Tian-Xiang Liu, Mats-Erik Pistol, Craig Pryor, Li Mao
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- Changing your tune on catalytic efficiency: Tuning Cr concentration in
La0.3Sr0.7Fe1-xCrxO3-δ perovskite as a cathode in solid oxide
electrolysis cell-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Vicky Fidelsky Kozokaro, Santu Biswas, Maytal Caspary Toroker
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- The trapping effects of silicon and phosphorus on point defects in
γ-Fe-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Jinli Cao, Shi Wu, Heyu Zhu, Ziran Liu, Yankun Dou, Wen Yang, Chen Huang, Xinfu He
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- Molecular dynamics simulations on AlCl3-LiCl molten salt with
deep learning potential-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Min Bu, Wenshuo Liang, Guimin Lu
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- SPaMD studio: An integrated platform for atomistic modeling, simulation,
analysis, and visualization-
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Abstract: Publication date: Available online 19 November 2021Source: Computational Materials ScienceAuthor(s): Z.R. Liu, B.N. Yao, R.F. Zhang
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- Theoretical investigation on the structure of mixed-metal zeolitic
imidazolate framework and its interaction with CO2-
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Abstract: Publication date: Available online 19 November 2021Source: Computational Materials ScienceAuthor(s): Fajar Inggit Pambudi, Niko Prasetyo
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-
3
Ca, Sr) under pressure-
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Abstract: Publication date: Available online 19 November 2021Source: Computational Materials ScienceAuthor(s): Akkarach Sukserm, Udomsilp Pinsook, Teerachote Pakornchote, Prutthipong Tsuppayakorn-aek, Wiwittawin Sukmas, Thiti Bovornratanaraks
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- Superconductivity induced by Ag intercalation in Dirac semimetal
Bi2Se3-
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Abstract: Publication date: Available online 17 November 2021Source: Computational Materials ScienceAuthor(s): S. Koley, Saurabh Basu
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- Phase-field simulation of dislocation interaction with damage loops
created by irradiation in tungsten-
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Abstract: Publication date: Available online 17 November 2021Source: Computational Materials ScienceAuthor(s): Dan Sun, Jijun Zhao
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- Optimization of SiO2 with GHA and basin hopping
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Abstract: Publication date: Available online 17 November 2021Source: Computational Materials ScienceAuthor(s): Antti Lahti, Ralf Östermark, Kalevi Kokko
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2
ambient pressure to 100 GPa: A first-principles study-
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Abstract: Publication date: Available online 15 November 2021Source: Computational Materials ScienceAuthor(s): Qian Qiu, Zhiguang Liao, Yongliang Guo, Ping Huai, Zhiyuan Zhu, Cuilan Ren, Xuezhi Ke
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- A machine learning approach to predict thermal expansion of complex oxides
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Abstract: Publication date: Available online 15 November 2021Source: Computational Materials ScienceAuthor(s): Jian Peng, N.S. Harsha Gunda, Craig A. Bridges, Sangkeun Lee, J. Allen Haynes, Dongwon Shin
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- Interfacial layer thickness is a key parameter in determining the gas
separation properties of spherical nanoparticles-mixed matrix membranes: A
modeling perspective-
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Abstract: Publication date: Available online 14 November 2021Source: Computational Materials ScienceAuthor(s): Ehsan Chehrazi
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- First-principles study on the surface oxidation behavior of ternary M6C6
(M6 = Zr5Ti, Zr5Ta, Hf5Ti, Hf5Ta) carbides-
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Abstract: Publication date: Available online 12 November 2021Source: Computational Materials ScienceAuthor(s): Zhen Zhang, Junhao Yuan, Zhen Li, Qing Wang, Yufeng Liu, Zhongwei Zhang
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- Ensemble-based machine learning models for phase prediction in high
entropy alloys-
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Abstract: Publication date: Available online 12 November 2021Source: Computational Materials ScienceAuthor(s): Aayesha Mishra, Lakshminarayana Kompella, Lalit Mohan Sanagavarapu, Sreedevi Varam
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- Bayesian calibration of strength model parameters from Taylor impact data
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Abstract: Publication date: Available online 12 November 2021Source: Computational Materials ScienceAuthor(s): David Rivera, Jason Bernstein, Kathleen Schmidt, Amanda Muyskens, Matthew Nelms, Nathan Barton, Ana Kupresanin, Jeff Florando
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- Machine learning reinforced microstructure-sensitive prediction of
material property closures-
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Abstract: Publication date: Available online 12 November 2021Source: Computational Materials ScienceAuthor(s): Mahmudul Hasan, Pinar Acar
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- First-principles calculations of (0 0 1)
α
-Al//(0 0 1)
θ'
interface in Al-Cu alloys: Atomic structure, bonding strength, stability
and electronic properties-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Xiangkai Chen, Xiaohua Chen, Zidong Wang, Jian Yang, Kaixuan Chen, Yanlin Wang
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- A new method for computing the anisotropic free energy of the crystal-melt
interface-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Lingkang Wu, Baoqin Fu, Li Wang, Lin Liu, Guichao Hu, Ben Xu, Youliang Zhang, Jin Liu
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- Direct space approach in action: Challenging structure solution of
microcrystalline materials using the EXPO software-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Corrado Cuocci, Nicola Corriero, Marzia Dell'Aera, Aurelia Falcicchio, Rosanna Rizzi, Angela Altomare
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- The role of entropy and enthalpy in high entropy carbides
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Xiaochuan Tang, Gregory B. Thompson, Kaka Ma, Christopher R. Weinberger
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- Comparison of three state-of-the-art crystal plasticity based deformation
twinning models for magnesium alloys-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Jiahao Cheng, Hyuk Jong Bong, Hua Qiao, Xiaohua Hu, Xin Sun, Somnath Ghosh, Peidong Wu
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- The influence of atomic delocalization on dynamic behavior in Ce-Ni
metallic melts-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Yawei Lei, Rulong Zhou, Bo Zhang
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- DefAP: A Python code for the analysis of point defects in crystalline
solids-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): William D. Neilson, Samuel T. Murphy
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- An atomistic study of self-accommodation martensite morphologies and
microstructure evolution during forward and reverse martensitic
transformations in single crystal and bicrystal NiTi alloys-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): S. Liu, C.B. Ke, S. Cao, X. Ma, Z.X. Zhao, Y.W. Li, X.P. Zhang
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- Atomistic simulations of mechanical properties and fracture of graphene: A
review-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): M.A. Torkaman-Asadi, M.A. Kouchakzadeh
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- Discovery of direct band gap perovskites for light harvesting by using
machine learning-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Smarak Rath, G. Sudha Priyanga, N. Nagappan, Tiju Thomas
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- Hydriding pathway for Ni nanoparticles: Computational characterization
provides insights into the nanoparticle size and facet effect on
layer-by-layer subsurface hydride formation-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Swati Rana, Namrata Masli, Dayadeep S. Monder, Abhijit Chatterjee
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- Graphdiyne@MoS2/WS2 heterostructures for infrared and visible
photodetectors: A first-principles study-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Chuyu Li, Junhao Peng, Hongfu Huang, Zixuan Li, Jiawei Chen, Huafeng Dong, Minru Wen, Fugen Wu
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-
Σ 11
new grain boundaries-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): G. Sainath, A. Nagesha
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- First-principles investigations of Zr-based quaternary Heusler alloys for
spintronic and thermoelectric applications-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Hind Alqurashi, Raad Haleoot, Bothina Hamad
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- Prediction of amorphous forming ability based on artificial neural network
and convolutional neural network-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Fei Lu, Yongchao Liang, Xingying Wang, Tinghong Gao, Qian Chen, Yunchun Liu, Yu Zhou, Yongkai Yuan, Yutao Liu
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- Interfacial contact and electronic properties in the heterojunction based
on black phosphorus and borophene-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Sicheng Jing, Jinghua Pan, Wen Chen, Wei Li, Baoan Bian, Bin Liao, Guoliang Wang
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- Gilbert damping, electronic and magnetic properties for quaternary Heusler
alloys CrYCoZ: First-principles and Monte Carlo studies-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Xiao-Ping Wei, Xin Zhang, Jing Shen, Wen-Li Chang, Xiaoma Tao
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- Modeling of the tension-compression asymmetry reduction of ECAPed
Mg-3Al-1Zn through grain fragmentation-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Ali Al-Hadi I. Kobaissy, Georges Ayoub, Mutasem Shehadeh
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- Screening of the mechanical stability of M
2
AX phases for nuclear
applications-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Giovanni Bonny, Alexander Bakaev, Konstantina Lambrinou
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- B2O3+nanoparticles+based+on+molecular+dynamics+simulation&rft.title=Computational+Materials+Science&rft.issn=0927-0256&rft.date=&rft.volume=">Low temperature co-sintering simulation and properties analysis of 3D
printed SiO2 B2O3 nanoparticles based on molecular dynamics simulation-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Chaoyu Liang, Jin Huang, Wang Guo, Hongxiao Gong
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- Unraveling the adsorption behaviors of uranium and thorium on the
hydroxylated titanium carbide MXene-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Cheng Meng, Xiyu Gao, Shufen Zou, Bing Na, Weirui Feng, Ying Dai, Dingzhong Yuan, Bangming Ming
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- First principles study of the lattice thermal conductivity of alkaline
earth oxides-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Yangyang Ma, Shu Yang, Kaihua He, Cheng Lu
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- Molecular dynamics simulation of grain size effect on mechanism of twin
martensite transformation of nanocrystalline NiTi shape memory alloys-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Bingfei Liu, Zhifan Li, Chunzhi Du, Wenping Wu
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- Molecular dynamics simulations to quantify the interaction of a rigid and
impenetrable precipitate with an edge dislocation in Cu-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): K. Tsugawa, S. Hayakawa, Y. Iwase, T. Okita, K. Suzuki, M. Itakura, M. Aichi
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- Atomistic characterisation of graphite oxidation and thermal decomposition
mechanism under isothermal and Non-Isothermal heating scheme-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Ivan Miguel De Cachinho Cordeiro, Anthony Chun Yin Yuen, Timothy Bo Yuan Chen, Wei Wang, Wei Yang, Qing Nian Chan, Guan Heng Yeoh
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- Hydrogenation, width and strain effect in Me-graphene devices
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): A. Sampaio-Silva, D.F. Ferreira, C.A.B. Silva, J. Del Nero
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- Recent progress in the phase-field dislocation dynamics method
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Shuozhi Xu
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- Phase field-finite element analysis of magnetic-induced deformation in
ferromagnetic shape memory alloy-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Xi Xie
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- Understanding the geometric structure, electronic and stability properties
of anionic germanium-doped magnesium clusters: Gas-phase GeMgn −
(n = 2–12) DFT study-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Yu-Jin Li, Yu-Jie Hao, Ke Jiang, Lu Zeng, Feng-Yue Sun
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- Investigation of structural, magnetic and electronic properties of CoMnSb
superstructure: A DFT study-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Madhusmita Baral, Tapas Ganguli, Aparna Chakrabarti
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- Accelerated materials design using batch Bayesian optimization: A case
study for solving the inverse problem from materials microstructure to
process specification-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): P. Honarmandi, V. Attari, R. Arroyave
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- Calculating the Raman signal beyond perturbation theory for a diatomic
molecular crystal-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Peter I.C. Cooke, Ioan B. Magdău, Graeme J. Ackland
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- Density functional theory and molecular dynamics simulation of the
corrosive particle diffusion in pyrimidine and its derivatives films-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): I.B. Obot, Ashraf A. Bahraq, Aeshah H. Alamri
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- Are metal dopant and ligands efficient to optimize the adsorption rate of
CH4, H2 and H2S on IRMOFs' Insights from factorial design-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Nailton M. Rodrigues, José R.S. Politi, João B.L. Martins
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- Prediction of flatness defects and of the stable configuration of thin
multilayer assemblies due to chemical shrinkage-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): N. Mathieu, C. Czarnota, H. Obeid, S. Mercier
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- Probing the structural evolution, electronic and vibrational properties of
magnesium clusters doped with two lithium atoms-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Su Hong Liu, Ya Jie Qi, Yu Zhu Jin, Yu Ying Wang, Cong Liu, Hua Yang, Zi Xuan Zhang
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- Electronic and magnetic properties of sub-unit cell α-Fe2O3 films on the
α-Al2O3 (0001) substrate-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Jiajia Niu, Yixiao Jiang, Yibo He, Ang Tao, Chunlin Chen, Xiu-Liang Ma, Hengqiang Ye
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- 3D pattern formation from coupled Cahn-Hilliard and Swift-Hohenberg
equations: Morphological phases transitions of polymers, bock and diblock
copolymers-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): F. Martínez-Agustín, S. Ruiz-Salgado, B. Zenteno-Mateo, E. Rubio, M.A. Morales
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- Conversion of stacking fault tetrahedra to bubbles in dual (Kr, He)-beam
irradiated copper-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Rayaprolu Goutham Sreekar Annadanam, Cuncai Fan, Tongjun Niu, Xinghang Zhang, Anter El-Azab
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- Calculation of thermomagnetic properties using first-principles density
functional theory-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): S. Emad Rezaei, Mona Zebarjadi, Keivan Esfarjani
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- Concurrent model for sharp and progressive columnar to equiaxed
transitions validated by directional solidification experiments processed
in microgravity conditions-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Robin P. Mooney, Laszlo Sturz, Gerhard Zimmermann, Nathalie Mangelinck-Noël, Henri Nguyen-Thi, Yuze Li, David J. Browne, Shaun McFadden
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- Automated semantic segmentation of NiCrBSi-WC optical microscopy images
using convolutional neural networks-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Dylan Rose, Justin Forth, Hani Henein, Tonya Wolfe, Ahmed Jawad Qureshi
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2
adsorption properties-
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Abstract: Publication date: July 2022Source: Computational Materials Science, Volume 210Author(s): Kamal Choudhary, Taner Yildirim, Daniel W. Siderius, A. Gilad Kusne, Austin McDannald, Diana L. Ortiz-Montalvo
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- Validation of moment tensor potentials for fcc and bcc metals using EXAFS
spectra-
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Abstract: Publication date: Available online 22 November 2021Source: Computational Materials ScienceAuthor(s): Alexander V. Shapeev, Dmitry Bocharov, Alexei Kuzmin
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- Elucidating the influence of native defects on electrical and optical
properties in semiconducting oxides: An experimental and theoretical
investigation-
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Abstract: Publication date: Available online 22 November 2021Source: Computational Materials ScienceAuthor(s): Shashi Pandey, Alok Shukla, Anurag Tripathi
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- Grain boundary kinetics in magnesium alloys from first principles
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Abstract: Publication date: Available online 21 November 2021Source: Computational Materials ScienceAuthor(s): Reza Mahjoub, Michael Ferry, Nikki Stanford
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- VX (X = S, Se) as anchoring materials for lithium-sulfur batteries – A
theoretical study-
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Abstract: Publication date: Available online 20 November 2021Source: Computational Materials ScienceAuthor(s): Lihong Song, Mingang Zhang, Xiangyu Cao, Jin Guo
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- Quantifying proton diffusion in acid-functionalized chitosan membranes
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Abstract: Publication date: Available online 19 November 2021Source: Computational Materials ScienceAuthor(s): Gloria Bazargan, Sean A. Fischer, Daniel Gunlycke
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- Spallation fracture dependence on shock intensity and loading duration in
single-crystal aluminum-
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Abstract: Publication date: Available online 30 November 2021Source: Computational Materials ScienceAuthor(s): Xin Yang, Xiangguo Zeng, Fang Wang, Jun Ding, Han Zhao, Bing Xue
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- Competitive growth of diverging columnar grains during directional
solidification: A three-dimensional phase-field study-
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Abstract: Publication date: Available online 26 November 2021Source: Computational Materials ScienceAuthor(s): Chunwen Guo, Kangrong Weng, Jincheng Wang, Hongliang Zhao, Xianglei Dong, Yuheng Fan, Junjie Li
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- Dynamic stability of CNTs-reinforced non-uniform composite beams under
axial excitation loading-
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Abstract: Publication date: Available online 24 November 2021Source: Computational Materials ScienceAuthor(s): Wei-bin Yuan, Long-Yuan Li, Sung-Hwan Jang
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- Molecular dynamics simulations of lanthanum chloride by deep learning
potential-
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Abstract: Publication date: Available online 24 November 2021Source: Computational Materials ScienceAuthor(s): Taixi Feng, Jia Zhao, Wenshuo Liang, Guimin Lu
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- First-principles analysis of the grain boundary segregation of transition
metal alloying elements in γFe-
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Abstract: Publication date: Available online 24 November 2021Source: Computational Materials ScienceAuthor(s): Kazuma Ito, Hideaki Sawada
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- Molecular dynamics simulations on the intergranular crack propagation of
magnesium bicrystals-
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Abstract: Publication date: Available online 24 November 2021Source: Computational Materials ScienceAuthor(s): Zheyuan Xing, Haidong Fan, Guozheng Kang
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- Ab-initio investigation of Er3+ defects in tungsten disulfide
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Abstract: Publication date: Available online 24 November 2021Source: Computational Materials ScienceAuthor(s): Gabriel I. López-Morales, Alexander Hampel, Gustavo E. López, Vinod M. Menon, Johannes Flick, Carlos A. Meriles
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- Physical property and interface binding energy calculation of
polyimide/boron nitride nanosheets thermally conductive composite
insulating materials-
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Abstract: Publication date: Available online 23 November 2021Source: Computational Materials ScienceAuthor(s): Xiaosong Wang, Tong Zhao, Yihan Wang, Li Zhang, Liang Zou, Yuantao Zhang
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