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First-principles study on the electronic structure of Pb10-xCux(PO4)6O ( x=0, 1) 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 171, 页码: 66-70
作者:  Lai, Junwen;  Li, Jiangxu;  Liu, Peitao;  Sun, Yan;  Chen, Xing-Qiu
收藏  |  浏览/下载：5/0  |  提交时间：2024/01/08
First-principles calculations  Density functional theory  Electronic structure  Superconductivity  Flat bands  Strongly correlated electrons  
The mechanism of theta- to alpha-Al2O3 phase transformation 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 卷号: 863, 页码: 5
作者:  Huang, Yuanchao;  Peng, Xiao;  Chen, Xing-Qiu
收藏  |  浏览/下载：137/0  |  提交时间：2021/10/15
Aluminum oxide  Density functional theory  Synchro-shear phase transformation model  Alumina  Phase transformation  First-principles calculations  
The mechanism of theta- to alpha-Al2O3 phase transformation 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 卷号: 863, 页码: 5
作者:  Huang, Yuanchao;  Peng, Xiao;  Chen, Xing-Qiu
收藏  |  浏览/下载：118/0  |  提交时间：2021/10/15
Aluminum oxide  Density functional theory  Synchro-shear phase transformation model  Alumina  Phase transformation  First-principles calculations  
Converse flexoelectricity around ferroelectric domain walls 期刊论文
ACTA MATERIALIA, 2020, 卷号: 191, 页码: 158-165
作者:  Wang, Y. J.;  Tang, Y. L.;  Zhu, Y. L.;  Feng, Y. P.;  Ma, X. L.
收藏  |  浏览/下载：116/0  |  提交时间：2021/02/02
Flexoelectricity  Ferroelectric domain walls  Transmission electron microscope  Landau-Ginzburg-Devonshire theory  First-principles calculations  
Converse flexoelectricity around ferroelectric domain walls 期刊论文
ACTA MATERIALIA, 2020, 卷号: 191, 页码: 158-165
作者:  Wang, Y. J.;  Tang, Y. L.;  Zhu, Y. L.;  Feng, Y. P.;  Ma, X. L.
收藏  |  浏览/下载：104/0  |  提交时间：2021/02/02
Flexoelectricity  Ferroelectric domain walls  Transmission electron microscope  Landau-Ginzburg-Devonshire theory  First-principles calculations  
Stacking fault energy of C-alloyed steels: The effect of magnetism 期刊论文
ACTA MATERIALIA, 2017, 卷号: 122, 页码: 72-81
作者:  Lu, Song;  Li, Ruihuan;  Kadas, Krisztina;  Zhang, Hualei;  Tian, Yanzhong;  Kwon, Se Kyun;  Kokko, Kalevi;  Hu, Qing-Miao;  Hertzman, Staffan;  Vitos, Levente;  Lu, S;  Li, RH (reprint author), Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
收藏  |  浏览/下载：121/0  |  提交时间：2017/08/17
C-alloyed Steel  Stacking Fault Energy  Gamma-fe  Austenitic Steels  First-principles Theory  
Exploring the Possibility of Deformation Twinning in Pure Aluminum 期刊论文
ACTA METALLURGICA SINICA-ENGLISH LETTERS, 2016, 卷号: 29, 期号: 7, 页码: 647-651
作者:  Cai, Tuo;  Zhang, Zhen-Jun;  Yang, Jin-Bo;  Zhang, Zhe-Feng;  Cai, T (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China.
收藏  |  浏览/下载：103/0  |  提交时间：2016/08/22
Metals And Alloys  Deformation Twinning  First-principles  Density Functional Theory  
Affinity of the Interface between Hydroxyapatite (0001) and Titanium (0001) Surfaces: A First-Principles Investigation 期刊论文
Acs Applied Materials & Interfaces, 2014, 卷号: 6, 期号: 23, 页码: 20738-20751
作者:  J. P.;  Dai Sun, J. H.;  Song, Y.;  Wang, Y.;  Yang, R.
收藏  |  浏览/下载：158/0  |  提交时间：2015/05/08
Hydroxyapatite  Ha/ti Interface  Work Of Adhesion  First-principles  Density-functional Theory  Aligned Crystal Domains  Molecular-dynamics  Ab-initio  01(1)Over-bar0 Surfaces  Doped Hydroxyapatite  1st  Principles  Coatings  Energy  Adsorption  
First-principles calculation of crystalline materials genome: a preliminary study 期刊论文
Chinese Science Bulletin, 2014, 卷号: 59, 期号: 15, 页码: 1624-1634
作者:  S. Q. Wang;  H. Q. Ye
收藏  |  浏览/下载：116/0  |  提交时间：2014/07/03
Materials Genome  First-principles Calculation  Crystalline Material  Physical Property  Density-functional Theory  Density-functional Theory  Iii-v Compounds  Lonsdaleite Phases  Elastic  Properties  Lattice-dynamics  Semiconductors  Pressure  Principles  Stability  Solids  
Determining the minimum grain size in severe plastic deformation process via first-principles calculations 期刊论文
Acta Materialia, 2012, 卷号: 60, 期号: 11, 页码: 4506-4513
作者:  S. Lu;  Q. M. Hu;  E. K. Delczeg-Czirjak;  B. Johansson;  L. Vitos
收藏  |  浏览/下载：146/0  |  提交时间：2013/02/05
Minimum Grain Size  Stacking Fault Energy  First-principles Theory  Severe Plastic Deformation  Stacking-fault Energy  Austenitic Stainless-steels  Cu-al Alloys  Electronic Topological Transitions  Channel-angular-extrusion  Metallic  Random Alloys  High-pressure Torsion  Copper-nickel-alloys  Pd-ag  Alloys  Mechanical-properties