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Site Occupation of Nb in gamma-TiAl: Beyond the Point Defect Gas Approximation 期刊论文
ACTA METALLURGICA SINICA-ENGLISH LETTERS, 2019, 卷号: 32, 期号: 12, 页码: 1511-1520
作者:  Diao, Wei;  Ye, Li-Hua;  Ji, Zong-Wei;  Yang, Rui;  Hu, Qing-Miao
收藏  |  浏览/下载：136/0  |  提交时间：2021/02/02
Site preference  Titanium aluminides  Special quasi-random structures  First principles method  
Role of Co in formation of Ni-Ti clusters in maraging stainless steel 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2018, 卷号: 34, 期号: 9, 页码: 1671-1675
作者:  Tian Jialong;  Shahzad M Babar;  Wang Wei;  Yin Lichang;  Jiang Zhouhua;  Yang Ke
收藏  |  浏览/下载：151/0  |  提交时间：2021/02/26
AUGMENTED-WAVE METHOD  ATOM-PROBE  1ST-PRINCIPLES  ALLOYS  CR  Maraging stainless steels  Ni-Ti cluster  First-principles calculation  Three-dimensional atom probe  
Study on Ni-Doped Anatase by First Principle Method 期刊论文
CHINESE JOURNAL OF INORGANIC CHEMISTRY, 2017, 卷号: 33, 期号: 1, 页码: 41-48
作者:  Yu Zhi-Qing;  Wang Xun;  Tian Ang;  Liu Yan-Xia;  Yang He;  Xue Xiang-Xin;  Xue, XX (reprint author), Northeastern Univ, Sch Met, Shenyang 110819, Peoples R China.;  Xue, XX (reprint author), Key Lab Liaoning Prov Recycling Sci Met Resources, Shenyang 110819, Peoples R China.
收藏  |  浏览/下载：161/0  |  提交时间：2017/08/17
Ni-doping  The First Principles Method  Electronic Structures  Formation Energy  
First-principles investigation of effects of alloying elements on Ti/TiO2 interface 期刊论文
KOVOVE MATERIALY-METALLIC MATERIALS, 2017, 卷号: 55, 期号: 4, 页码: 291-294
作者:  Yu, A. Y.;  Hu, Q. M.;  Yang, R.
收藏  |  浏览/下载：84/0  |  提交时间：2021/02/02
first-principles method  Ti/TiO2 interface  alloying effects  oxidation resistance  
First-principles study of thermodynamic properties and solubility of aluminum-rare-earth intermetallics 期刊论文
Computational Materials Science, 2014, 卷号: 90, 页码: 56-60
作者:  X. D. Zhang;  S. Q. Wang
收藏  |  浏览/下载：166/0  |  提交时间：2014/07/03
First-principles Calculations  Aluminum-rare-earth Intermetallics  Thermodynamics Properties  Solubility  Al-sc Alloy  Total-energy Calculations  Augmented-wave Method  Ab-initio  Phase Boundaries  Creep-properties  Al(Sc) Alloys  Basis-set  Precipitation  Al3sc  
First-principles studies of hydrogen behavior interacting with oxygen-enriched nanostructured particles in the ODS steels 期刊论文
International Journal of Hydrogen Energy, 2014, 卷号: 39, 期号: 32, 页码: 18506-18519
作者:  W. W. Xing;  X. Q. Chen;  P. T. Liu;  X. Wang;  P. C. Zhang;  D. Z. Li;  Y. Y. Li
收藏  |  浏览/下载：112/0  |  提交时间：2015/01/14
Ods Steels  Nanocluster  Oxygen-vacancy  Hydrogen Cluster  First-principles Calculation  Dispersion-strengthened Steels  Enhanced Localized Plasticity  Brillouin-zone Integrations  Initio Molecular-dynamics  Total-energy  Calculations  Augmented-wave Method  Oxide Particles  Ferritic Alloys  Electronic-structure  Delayed-fracture  
Softening of hydroxyapatite by vacancies: A first principles investigation 期刊论文
Materials Science & Engineering C-Materials for Biological Applications, 2013, 卷号: 33, 期号: 3, 页码: 1109-1115
作者:  J. P. Sun;  Y. Song;  G. W. Wen;  Y. Wang;  R. Yang
收藏  |  浏览/下载：210/0  |  提交时间：2013/12/24
Elastic Properties  Vacancy  Hydroxyapatite  First-principles  Calcium-phosphate Coatings  Coated Acetabular Cups  Augmented-wave  Method  Nonstoichiometric Apatite  Dynamical Properties  Powder  Diffraction  Elastic Properties  Aqueous-solution  Bioceramics  Crystals  
Basal-plane stacking fault energy of hexagonal close-packed metals based on the Ising model 期刊论文
Acta Materialia, 2013, 卷号: 61, 期号: 4, 页码: 1136-1145
作者:  Q. M. Hu;  R. Yang
收藏  |  浏览/下载：141/0  |  提交时间：2013/12/24
Stacking Fault Energy  Ising Model  Hcp Metals  First-principles  Calculations  Embedded-atom Method  Electronic-structure  Temperature Creep  Fcc  Metals  Alloys  1st-principles  
Detailed check of the LDA plus U and GGA plus U corrected method for defect calculations in wurtzite ZnO 期刊论文
Computer Physics Communications, 2012, 卷号: 183, 期号: 8, 页码: 1749-1752
作者:  G. Y. Huang;  C. Y. Wang;  J. T. Wang
收藏  |  浏览/下载：76/0  |  提交时间：2013/02/05
Band-gap Problems  Lda Plus u And Gga Plus u  Zno  First-principles  Augmented-wave Method  
The effects of alloying elements on generalized stacking fault energies, strength and ductility of gamma '-Ni3Al 期刊论文
Materials Science and Engineering a-Structural Materials Properties Microstructure and Processing, 2012, 卷号: 539, 页码: 38-41
作者:  X. X. Yu;  C. Y. Wang
收藏  |  浏览/下载：116/0  |  提交时间：2013/02/05
Ni-based Superalloys  First-principles  Strengthening  Alloying Elements  Anomalous Yield Behavior  Augmented-wave Method  Electronic-structure  Dislocation Nucleation  Ni3al  Superalloys  Metals  Nickel  Complex  Boron