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Theoretical design of BAs/WX2 (X = S, Se) heterostructures for high-performance photovoltaic applications from DFT calculations 期刊论文
APPLIED SURFACE SCIENCE, 2022, 卷号: 599, 页码: 11
作者:  Guan, Yue;  Li, Xiaodan;  Hu, Qingmiao;  Zhao, Dandan;  Zhang, Lin
收藏  |  浏览/下载：120/0  |  提交时间：2022/09/16
First principle calculations  2D materials  Heterojunction  Electronic structure  Electric field  Photovoltaic applications  
Dynamic control and increase of working temperature range in Ni-Mn-In-Co MCE materials by hydrostatic pressure or biaxial stress 期刊论文
MATERIALS TODAY COMMUNICATIONS, 2022, 卷号: 32, 页码: 8
作者:  Ma, Tianyou;  Zhang, Kun;  Han, Binglun;  Zhao, Lei;  Zhao, Wenbin;  Wang, Cheng;  Tian, Xiaohua;  Tan, Changlong
收藏  |  浏览/下载：164/0  |  提交时间：2022/09/16
Martensitic transformation  Magnetic shape memory alloy  First Principle Calculations  Ni-Mn-In-Co  alloys  
Electron emission mechanism of scandium-tungsten cathodes 期刊论文
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 2022, 卷号: 105, 页码: 5
作者:  Cheng, Yin;  Sun, Yuan;  Zhou, Yizhou;  Wang, Shiyang;  Meng, Jie
收藏  |  浏览/下载：92/0  |  提交时间：2022/07/14
Thermoelectric materials  Crystal structure  Electronic structure  Density functional theory  First-principle calculations  
The effect of Co and Cr substitutions for Ni on mechanical properties and plastic deformation mechanism of FeMnCoCrNi high entropy alloys 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2020, 卷号: 48, 页码: 146-155
作者:  Zhang, H. F.;  Yan, H. L.;  Yu, H.;  Ji, Z. W.;  Hu, Q. M.;  Jia, N.
收藏  |  浏览/下载：128/0  |  提交时间：2021/02/02
High entropy alloys  First-principle calculations  Elastic constants  Ideal tensile strength  Stacking fault energy  
The effect of Co and Cr substitutions for Ni on mechanical properties and plastic deformation mechanism of FeMnCoCrNi high entropy alloys 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2020, 卷号: 48, 页码: 146-155
作者:  Zhang, H. F.;  Yan, H. L.;  Yu, H.;  Ji, Z. W.;  Hu, Q. M.;  Jia, N.
收藏  |  浏览/下载：120/0  |  提交时间：2021/02/02
High entropy alloys  First-principle calculations  Elastic constants  Ideal tensile strength  Stacking fault energy  
The electronic and mechanical properties of tetragonal YB2C as explored by first-principles methods 期刊论文
ELSEVIER SCIENCE SA, 2017, 卷号: 726, 页码: 173-178
作者:  Ma, Huannan;  Mi, Guofa;  Cheng, Xiyue;  Liu, Chen;  Li, Dianzhong;  Li, Yiyi;  Xu, Lei;  Chen, Xing-Qiu;  Xu, L (reprint author), Henan Polytech Univ, Sch Mat Sci & Engn, Jiaozuo 454000, Peoples R China.;  Chen, XQ (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci SYNL, IMR, Shenyang 110016, Liaoning, Peoples R China.;  Cheng, XY (reprint author), Chinese Acad Sci, Fujian Inst Res Struct Matter FJIRSM, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China.
收藏  |  浏览/下载：231/0  |  提交时间：2018/01/10
Layered Rare Earth Borocarbide  Electronic Structure  Ideal Strength  First-principle Calculations  
Study on the crystal structure of (Gd2-xCex)Ti2O7 (0 <= x <= 0.8) pyrochlore 期刊论文
ADVANCES IN APPLIED CERAMICS, 2016, 卷号: 115, 期号: 7, 页码: 411-416
作者:  Zhang, K. Q.;  Liu, C. G.;  Li, F. Z.;  Yang, D. Y.;  Chen, C.;  Wu, R. D.;  Peng, S. M.;  Li, Y. H.;  Zhang, H. B.
收藏  |  浏览/下载：125/0  |  提交时间：2021/02/02
Solution combustion  Pyrochlore  Crystal structure  First-principle calculations  Solubility  Lattice parameters  Rietveld refinement  X-ray diffraction analysis  
Study on the crystal structure of (Gd2-xCex)Ti2O7 (0 <= x <= 0.8) pyrochlore 期刊论文
ADVANCES IN APPLIED CERAMICS, 2016, 卷号: 115, 期号: 7, 页码: 411-416
作者:  Zhang, K. Q.;  Liu, C. G.;  Li, F. Z.;  Yang, D. Y.;  Chen, C.;  Wu, R. D.;  Peng, S. M.;  Li, Y. H.;  Zhang, H. B.
收藏  |  浏览/下载：184/0  |  提交时间：2021/02/02
Solution combustion  Pyrochlore  Crystal structure  First-principle calculations  Solubility  Lattice parameters  Rietveld refinement  X-ray diffraction analysis  
Surface energy and work function of fcc and bcc crystals: Density functional study 期刊论文
Surface Science, 2014, 卷号: 630, 页码: 216-224
作者:  J. Wang;  S. Q. Wang
收藏  |  浏览/下载：146/0  |  提交时间：2015/01/14
Surface Energy  Work Function  First Principle  Density Functional  Calculations  Photoelectron-spectroscopy  Electronic-structure  Transition-metals  Corrosion  Model  Gold  
First-principle study of half-metallicity at the TiPo (001) surface and the TiPo/CdTe (001) interface 期刊论文
Thin Solid Films, 2013, 卷号: 531, 页码: 266-270
作者:  J. M. K. Al-zyadi;  G. Y. Gao;  K. L. Yao
收藏  |  浏览/下载：116/0  |  提交时间：2013/12/24
First-principle Calculations  Half-metallicity  Tipo  Surface And  Interface  Spin Polarization