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Structural and electronic properties of Ta2O5 with one formula unit 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 230
作者:  Tong, Yangwu;  Tang, Huimin;  Yang, Yong
收藏  |  浏览/下载：24/0  |  提交时间：2023/11/17
Ta2O5  Structure Search  Elementary Building Block  DFT Calculations  
Robust activation energy predictions of solute diffusion from machine learning method 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2020, 卷号: 184
作者:  He, Kang-ni;  Kong, Xiang-shan;  Liu, C. S.
收藏  |  浏览/下载：45/0  |  提交时间：2020/11/30
Diffusion  Activation energy  Machine learning  Support vector machine  
Ab initio thermodynamics studies on the phase stability of PtO2 under ambient and high-pressure conditions 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2020, 卷号: 180
作者:  Chen, Quan;  Yang, Yong
收藏  |  浏览/下载：56/0  |  提交时间：2020/11/26
Platinum dioxide  Ab initio thermodynamics  Phase stability  High pressure  Phase transformation  
Trends in transition metal solute diffusion in metals: The case of tungsten 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2020, 卷号: 179
作者:  Kong, Xiang-shan;  He, Kang-ni;  Hou, Jie;  Zhang, T.;  Liu, C. S.
收藏  |  浏览/下载：54/0  |  提交时间：2020/11/26
Transition metal solute  Tungsten  Solute diffusion  First-principles  
Structural stability and electronic properties of the (0001) inversion domain boundary in III-nitrides 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 154, 页码: 152-158
作者:  Li, Siqian;  Lei, Huaping;  Anglade, Pierre-Matthieu;  Chen, Jun;  Ruterana, Pierre
收藏  |  浏览/下载：52/0  |  提交时间：2019/12/20
Inversion domain boundary (IDB)  Group III-nitrides  DFT  Chemical bonding  Electronic structure  
Evaluation of point-core approximation effect on the positron energy levels in diamond structure solids 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 141, 期号: 无, 页码: 75-81
作者:  Zhang, Jie;  Fan, Shaojuan;  Liu, Jiandang;  Liu, Changle;  Ye, Bangjiao;  Gao, Xiang;  Yao, Damao
浏览  |  Adobe PDF(1797Kb)  |  收藏  |  浏览/下载：166/106  |  提交时间：2018/08/17
Point-core Approximation  Positron-related Parameters  Norm-conserving Pseudopotential  
First principles study on HenV clusters in alpha-Fe bulk and grain boundaries 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 139, 页码: 419-429
作者:  Bai, Yongan;  Shi, Jingyi;  Peng, Lei;  Wu, Xuebang;  Li, Liuliu
收藏  |  浏览/下载：66/0  |  提交时间：2018/08/16
Henv  Alpha-fe  Grain Boundary  Binding Energy  Efficiency  First-principles  
New methods for prediction of elastic constants based on density functional theory combined with machine learning 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 138, 页码: 135-148
作者:  Wang, Juan;  Yang, Xiaoyu;  Zeng, Zhi;  Zhang, Xiaoli;  Zhao, Xushan;  Wang, Zongguo
收藏  |  浏览/下载：56/0  |  提交时间：2018/08/16
Prediction Of Elastic Constants  Materials Informatics  Dft Calculation  Neural Network  General Regression Neural Network  Support Vector Regression  
Electronic structures and crystal field splitting of antiperovskite XNMn3 (X=3d and 4d elements) 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 132, 页码: 132-136
作者:  Chen, Shaohua;  Tong, Peng;  Wu, Jie;  Wang, Wei-Hua;  Wang, Weichao
收藏  |  浏览/下载：67/0  |  提交时间：2018/07/26
Electronic Structure  Crystal Field Splitting  Antiperovskites  First Principles Calculations  
Mechanical properties of zirconium-based random alloys: Alloying elements and composition dependencies 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 127, 期号: 无, 页码: 60-66
作者:  Huang, Sunchao;  Zhang, Yongsheng;  Zhang, Xiaoli;  Wang, Zongguo;  Yang, Xiaoyu;  Zeng, Zhi
浏览  |  Adobe PDF(775Kb)  |  收藏  |  浏览/下载：109/41  |  提交时间：2017/11/23
Zirconium  Alloys  Mechanical Properties  Elastic Constants  Sqss  First-principles Calculations