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Generalized stacking fault energies and ideal strengths of MC systems (M = Ti, Zr, Hf) doped with Si/Al using first principles calculations 期刊论文
2018, 卷号: 739, 页码: 431-438
作者:  Yang, Bo[1];  Peng, Xianghe[1,2];  Xiang, Henggao[1];  Yin, Deqiang[1];  Huang, Cheng[1]
收藏  |  浏览/下载：3/0  |  提交时间：2019/11/28
Segregation and mechanical properties of Si, Fe and Ti on the Al/Al2.5X0.5Zr (X = Cu, Zn, Ag) coherent interfaces: First-principles calculations 期刊论文
2018, 卷号: 141, 页码: 325-340
作者:  Sun, Ting[1];  Wu, Xiaozhi[1,2];  Zhao, Mingqi[2];  Jia, Zhihong[2];  Wang, Rui[1]
收藏  |  浏览/下载：11/0  |  提交时间：2019/11/28
Investigation of impurity induced twinning in MgO from first principles calculations 期刊论文
2018, 卷号: 150, 页码: 390-396
作者:  Yang, Bo[1];  Peng, Xianghe[1,2];  Huang, Cheng[1];  Yin, Deqiang[1];  Zhao, Yinbo[1]
收藏  |  浏览/下载：8/0  |  提交时间：2019/11/28
CsSiB3O7: A Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material Discovered by the Combination of Electron Diffraction and First-Principles Calculations 期刊论文
2018, 卷号: 30, 页码: 2203-2207
作者:  Zhou, Zhengyang[1,2];  Qiu, Yi[2];  Liang, Fei[3];  Palatinus, Lukas[4];  Poupon, Morgane[4]
收藏  |  浏览/下载：7/0  |  提交时间：2019/11/29
First-Principles Calculations of the Structure Stability and Mechanical Properties of LiFeAs and NaFeAs under Pressure 期刊论文
2018, 卷号: 2018
作者:  Hu, Zhengquan[1];  Xu, Weiwei[2];  Chen, Cai[3];  Wen, Yufeng[4,5];  Liu, Lili[6]
收藏  |  浏览/下载：9/0  |  提交时间：2019/11/30
First-Principle Calculations on the Structural, Mechanical, and Electronic Properties of Mn2RuSi and Mn2RuGe Under Pressure 期刊论文
2018, 页码: 1-11
作者:  Liu, Lili[1,2];  Wu, Xiaozhi[2,3];  Wang, Rui[2];  Mao, Haitao[4];  Jiang, Youchang[1]
收藏  |  浏览/下载：11/0  |  提交时间：2019/11/30
Calculations of Oxygen Adsorption-Induced Surface Reconstruction and Oxide Formation on Cu(100) 期刊论文
2017, 卷号: 29, 页码: 1472-1484
作者:  Lian, Xin[1];  Xiao, Penghao[2,3];  Liu, Renlong[1];  Henkelman, Graerne[2,3]
收藏  |  浏览/下载：3/0  |  提交时间：2019/11/28
CO2 adsorption and separation from natural gason phosphorene surface: Combining DFT and GCMC calculations 期刊论文
2017, 卷号: 397, 页码: 206-212
作者:  Zhang, Yayun[1,3];  Liu, Chao[1];  Hao, Feng[3];  Xiao, Hang[3];  Zhang, Shiwei[3,4]
收藏  |  浏览/下载：3/0  |  提交时间：2019/11/28
A study on monolayer MoS2 doping at the S site via the first principle calculations 期刊论文
2017, 卷号: 94, 页码: 47-52
作者:  Zhang, Liqiong[1,2];  Liu, Tianmo[1,2];  Li, Tengfei[1,2];  Hussain, Shahid[1,2]
收藏  |  浏览/下载：3/0  |  提交时间：2019/11/28
Effects of alloying elements (Sn, Fe, Cr, Nb) on mechanical properties of zirconium: Generalized stacking-fault energies from first-principles calculations 期刊论文
2017, 卷号: 10, 页码: 22-24
作者:  Pan, Rongjian[1];  Tang, Aitao[1];  Wang, Yurong[1];  Wu, Xiaoyong[2];  Wu, Lu[2]
收藏  |  浏览/下载：2/0  |  提交时间：2019/11/28

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