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Activation energy of homogeneous nucleation of Zr hydride: Density functional theory calculation

JOURNAL ARTICLE published December 2022 in Computational Materials Science

Research funded by Japan Society for the Promotion of Science (21K03771)

Authors: Akio Ishii

https://doi.org/10.1016/j.commatsci.2022.111769 Actions

The effect of B-site cations on the properties of KTaxNb1−xO3 [100] surface: A study of density functional theory

JOURNAL ARTICLE published December 2010 in Computational Materials Science

Authors: Hongguo Sun | Zhongxiang Zhou | Yanqing Shen | ChengXun Yuan

https://doi.org/10.1016/j.commatsci.2010.08.023 Actions

Ductile-to-brittle fracture transition in polycrystalline nickel under tensile hydrostatic stress

JOURNAL ARTICLE published November 2015 in Computational Materials Science

Authors: Linqing Pei | Cheng Lu | Kiet Tieu | Xing Zhao | Liang Zhang | Kuiyu Cheng

https://doi.org/10.1016/j.commatsci.2015.07.022 Actions

First-principles calculation of the electronic structure of the stoichiometric pyrite FeS2(100) surface (No. 03-11)

JOURNAL ARTICLE published January 2004 in Computational Materials Science

Authors: Qiu Guanzhou | Xiao Qi | Hu Yuehua

https://doi.org/10.1016/s0927-0256(03)00120-4 Actions

Ordering effects on the electronic structures of AlN/GaN, InN/GaN and InN/AlN superlattices

JOURNAL ARTICLE published April 2005 in Computational Materials Science

Authors: A. Lakdja | B. Bouhafs | P. Ruterana

https://doi.org/10.1016/j.commatsci.2004.12.054 Actions

Variation of interlayer binding energy of muscovite in its swelling

JOURNAL ARTICLE published May 2017 in Computational Materials Science

Research funded by National Natural Science Foundation of China (51474167)

Authors: Feifei Jia | Bingqiao Yang | Qian Wan | Shaoxian Song

https://doi.org/10.1016/j.commatsci.2017.02.023 Actions

Ferromagnetism induced by oxygen related defects in CeO2 from first principles study

JOURNAL ARTICLE published April 2014 in Computational Materials Science

Authors: A.G. El Hachimi | H. Zaari | M. Boujnah | A. Benyoussef | M. El Yadari | A. El Kenz

https://doi.org/10.1016/j.commatsci.2013.12.051 Actions

Molecular dynamics simulation analysis of helium cluster growth conditions under tungsten surfaces

JOURNAL ARTICLE published January 2021 in Computational Materials Science

Research funded by National Key R&D Program of China (2017YFE0301100)

Authors: Ali Y. Hamid | Jizhong Sun | Hongyu Zhang | Thomas Stirner

https://doi.org/10.1016/j.commatsci.2020.109994 Actions

Two semi-empirical approaches for the prediction of oxide ionic conductivities in ABO3 perovskites

JOURNAL ARTICLE published October 2009 in Computational Materials Science

Authors: Liu Xu | Lu Wencong | Peng Chunrong | Su Qiang | Guo Jin

https://doi.org/10.1016/j.commatsci.2009.04.047 Actions

Determination of strain rate dependent material data for FEA crash simulation of polymers using digital image correlation

JOURNAL ARTICLE published April 2015 in Computational Materials Science

Authors: Christian Hopmann | Jan Klein

https://doi.org/10.1016/j.commatsci.2015.01.021 Actions

Numerical modeling of faceted crystal growth using a lattice Boltzmann-phase field model with a new interfacial energy function

JOURNAL ARTICLE published August 2023 in Computational Materials Science

Research funded by National Key Research and Development Program of China (2021YFB3702605)

Authors: Bo Geng | Shilin Mao | Wei Chen | Dongke Sun

https://doi.org/10.1016/j.commatsci.2023.112273 Actions

Simulation of main chain liquid crystalline polymers using a Gay-Berne/Lennard-Jones hybrid model

JOURNAL ARTICLE published January 2021 in Computational Materials Science

Authors: Etienne Cuierrier | Sadollah Ebrahimi | Olivier Couture | Armand Soldera

https://doi.org/10.1016/j.commatsci.2020.110041 Actions

The microstructure evolution of U1 and U2 nanowires constrained in Al matrix

JOURNAL ARTICLE published May 2016 in Computational Materials Science

Research funded by National Basic Research Program of China (2011CB610401) | Sino-German Center for Promotion of Science (GZ 755)

Authors: Shidi Xiao | Yi Kong | Yue Qiu | Yong Du

https://doi.org/10.1016/j.commatsci.2016.01.028 Actions

Size and orientation dependent melting properties and behavior of wurtzite CdSe nanowires

JOURNAL ARTICLE published March 2014 in Computational Materials Science

Research funded by National Natural Science Foundation of China (11004135,51101102) | Innovation Program of Shanghai Municipal Education Commission (11YZ84) | Program of Shanghai Normal University (DXL121)

Authors: Bing Fu | Na Chen | Yiqun Xie | Xiang Ye

https://doi.org/10.1016/j.commatsci.2013.12.023 Actions

Field emission properties of the Te-doped pseudohydrogen passivated GaN nanowires: A first principle density functional study

JOURNAL ARTICLE published February 2014 in Computational Materials Science

Authors: Yulong Zhang | Enling Li | Deming Ma | Wei Wang | Sha Song | Nannan Fu | Jie Lin

https://doi.org/10.1016/j.commatsci.2013.11.026 Actions

Vacancies in the C(1 0 0)-(2 × 1) diamond surface layers

JOURNAL ARTICLE published April 2017 in Computational Materials Science

Research funded by Ministry of Education and Science (14.580.21.0003)

Authors: N.A. Lvova | O.V. Ponomarev | A.I. Ryazanova

https://doi.org/10.1016/j.commatsci.2017.02.009 Actions

Numerical analysis of the influence of number of grains, FE mesh density and friction coefficient on representativeness aspects of the polycrystalline digital material representation – Plane strain deformation case study

JOURNAL ARTICLE published January 2015 in Computational Materials Science

Authors: Joanna Szyndler | Łukasz Madej

https://doi.org/10.1016/j.commatsci.2014.08.037 Actions

Editorial board

JOURNAL ARTICLE published August 2005 in Computational Materials Science

https://doi.org/10.1016/s0927-0256(05)00076-5 Actions

Molecular dynamics simulation of the grain boundary sliding behaviour for Al Σ5 (210)

JOURNAL ARTICLE published January 2014 in Computational Materials Science

Authors: KuiYu Cheng | Kiet Tieu | Cheng Lu | Xuan Zheng | Hongtao Zhu

https://doi.org/10.1016/j.commatsci.2013.05.005 Actions

Editorial Board

JOURNAL ARTICLE published March 2020 in Computational Materials Science

https://doi.org/10.1016/s0927-0256(20)30054-9 Actions
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