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A universal descriptor to determine the effect of solutes in segregation at grain boundaries 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2025, 卷号: 222, 页码: 22-27
作者:  Li, Xin;  Liu, Peitao;  Gao, Wang;  Chen, Xing-Qiu;  Jiang, Qing
收藏  |  浏览/下载：3/0  |  提交时间：2025/04/27
Solute segregation  Grain boundaries  Structure-property relationship  Electronic descriptors  
A universal descriptor to determine the effect of solutes in segregation at grain boundaries 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2025, 卷号: 222, 页码: 22-27
作者:  Li, Xin;  Liu, Peitao;  Gao, Wang;  Chen, Xing-Qiu;  Jiang, Qing
收藏  |  浏览/下载：3/0  |  提交时间：2025/04/27
Solute segregation  Grain boundaries  Structure-property relationship  Electronic descriptors  
Effect of doping concentration on the antiferromagnetic transition temperature of multiferroic YMnO3: A first-principles study 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 218, 页码: 5
作者:  Chen, D.;  Wang, Y. J.;  Zhu, Y. L.;  Ma, X. L.
收藏  |  浏览/下载：68/0  |  提交时间：2023/05/09
First-principles  Concentration  Electronic structure  Magnetic property  HexagonalYMnO3  
The half-metallic characteristics of the (001) surface of zinc-blende TiTe 期刊论文
Journal of Magnetism and Magnetic Materials, 2013, 卷号: 346, 页码: 166-170
作者:  J. M. K. Al-zyadi;  R. M. Samuel;  G. Y. Gao;  K. L. Yao
收藏  |  浏览/下载：125/0  |  提交时间：2013/12/24
Zb Tite  Half-metallicity  Electronic Property  First-principle  Calculations  Molecular-beam Epitaxy  Electronic-structure  Ferromagnetism  1st-principles  
Theoretical characterization on intrinsic ferrimagnetic phase in nanoscale laminated Cr2GeC 期刊论文
Solid State Communications, 2013, 卷号: 174, 页码: 43-49
作者:  N. Li;  C. C. Dharmawardhana;  K. L. Yao;  W. Y. Ching
收藏  |  浏览/下载：212/0  |  提交时间：2013/12/24
Max Phase  Structure Property  Electronic Structure  Mechanical-properties  Electronic-structure  Elastic-moduli  Stability  Ni3al  Pseudopotentials  1st-principles  Pressure  Alloys  Cr2nb  
Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of AunM (M=Al and Si, n=1-9) clusters: comparison with pure gold clusters 期刊论文
Journal of Molecular Modeling, 2012, 卷号: 18, 期号: 7, 页码: 3061-3072
作者:  Y. F. Li;  A. J. Mao;  Y. Li;  X. Y. Kuang
收藏  |  浏览/下载：113/0  |  提交时间：2013/02/05
Cluster  Density Functional Theory  Electronic Property  Geometric  Configuration  Relative Stability  Nanoclusters  Spectroscopy  Geometries  Oxidation  Energies  Cations  Silver  Co  
Geometrical, electronic, and magnetic properties of small AunSc (n=1-8) clusters 期刊论文
PHYSICA B-CONDENSED MATTER, 2011, 卷号: 406, 期号: 17, 页码: 3160-3165
作者:  Die Dong;  Kuang Xiao-Yu;  Zhu Bing;  Guo Jian-Jun
收藏  |  浏览/下载：82/0  |  提交时间：2021/02/02
AunSc cluster  Geometrical structure  Electronic and magnetic property  
Geometrical, electronic, and magnetic properties of small AunSc (n=1-8) clusters 期刊论文
PHYSICA B-CONDENSED MATTER, 2011, 卷号: 406, 期号: 17, 页码: 3160-3165
作者:  Die Dong;  Kuang Xiao-Yu;  Zhu Bing;  Guo Jian-Jun
收藏  |  浏览/下载：100/0  |  提交时间：2021/02/02
AunSc cluster  Geometrical structure  Electronic and magnetic property  
Density functional study of the structural and electronic properties of tetra-aluminum oxide image omitted (3 n 8,=0,-1) clusters 期刊论文
Molecular Physics, 2011, 卷号: 109, 期号: 4, 页码: 603-612
作者:  M. M. Zhong;  X. Y. Kuang;  H. Q. Wang;  H. F. Li;  Y. R. Zhao
Adobe PDF(894Kb)  |  收藏  |  浏览/下载：110/0  |  提交时间：2012/04/13
Aluminum Oxide Clusters  Geometric Structure  Relative Stability  Electronic Property  Molecular-orbital Methods  Al3on-n=1-3 Clusters  Gaussian-basis Sets  Photoelectron-spectroscopy  Conductivity  Alo2  
Geometrical, electronic, and magnetic properties of small Au(n)Sc (n=1-8) clusters 期刊论文
Physica B-Condensed Matter, 2011, 卷号: 406, 期号: 17, 页码: 3160-3165
作者:  D. Die;  X. Y. Kuang;  B. Zhu;  J. J. Guo
Adobe PDF(910Kb)  |  收藏  |  浏览/下载：74/0  |  提交时间：2012/04/13
Au(n)Sc Cluster  Geometrical Structure  Electronic And Magnetic Property  Effective Core Potentials  Molecular Calculations  Gold Clusters  Oxidation  Catalysts