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Tunable thermal properties in yttrium silicates switched by anharmonicity of low-frequency phonons 期刊论文
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 2018, 卷号: 38, 期号: 4, 页码: 2043-2052
作者:  Luo, YX;  Sun, LC;  Wang, JM;  Tian, ZL;  Nian, HQ;  Wang, JY;  Wang, JY (reprint author), Chinese Acad Sci, Inst Met Res, High Performance Ceram Div, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China.
收藏  |  浏览/下载:132/0  |  提交时间:2018/06/05
Environmental Barrier Coatings  Molten-salt Corrosion  Functional Perturbation-theory  Silicon-nitride  Si3n4 Ceramics  Expansion  Conductivity  Y2sio5  Gamma-y2si2o7  Composites  
A first-principles study on hot crack mechanism in Mg-Al-Ca alloys 期刊论文
Journal of Materials Research, 2012, 卷号: 27, 期号: 12, 页码: 1631-1637
作者:  H. Zhang;  S. Q. Wang
收藏  |  浏览/下载:93/0  |  提交时间:2013/02/05
Functional Perturbation-theory  Az91d Alloy  Laves Phase  Magnesium  Microstructure  Calcium  State  Constants  Equations  Industry  
First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO(3)-type ZnSnO(3) 期刊论文
Physical Chemistry Chemical Physics, 2010, 卷号: 12, 期号: 32, 页码: 9197-9204
作者:  J. Zhang;  K. L. Yao;  Z. L. Liu;  G. Y. Gao;  Z. Y. Sun;  S. W. Fan
Adobe PDF(1195Kb)  |  收藏  |  浏览/下载:116/0  |  提交时间:2012/04/13
Functional Perturbation-theory  Solids  Polarization  Lo  Pseudopotentials  Coefficients  Crystals  Exchange  Phonons  Oxides  
Ab initio refinement of the thermal equation of state for bcc tantalum: the effect of bonding on anharmonicity 期刊论文
Journal of Physics-Condensed Matter, 2009, 卷号: 21, 期号: 9
作者:  Z. L. Liu;  L. C. Cai;  X. R. Chen;  Q. Wu;  F. Q. Jing
Adobe PDF(1127Kb)  |  收藏  |  浏览/下载:100/0  |  提交时间:2012/04/13
Functional Perturbation-theory  Transition-metals  Melting Curve  Earths  Core  Single-crystal  High-pressures  Ta  Iron  Gpa  Mo  
Hydrostatic pressure induced structural instability and dielectric property of cubic BaZrO(3) 期刊论文
Journal of Applied Physics, 2009, 卷号: 105, 期号: 4
作者:  C. Zhu;  K. Xia;  G. R. Qian;  C. L. Lu;  W. Z. Luo;  K. F. Wang;  J. M. Liu
Adobe PDF(465Kb)  |  收藏  |  浏览/下载:96/0  |  提交时间:2012/04/13
Ab Initio Calculations  Antiferroelectricity  Barium Compounds  Ferroelectric Transitions  High-pressure Solid-state Phase  Transformations  Permittivity  Phonon Dispersion Relations  Soft Modes  Interatomic Force-constants  Functional Perturbation-theory  Ab-initio  Effective Charges  Lattice-dynamics  Linear-response  Barium-titanate  Alpha-quartz  1st-principles  
First-principles investigations of isotope effects in thermodynamic properties of TiX2 (X = H, D, and T) system 期刊论文
Journal of Alloys and Compounds, 2008, 卷号: 450, 期号: 1-2, 页码: 369-374
作者:  C. H. Hu;  D. M. Chen;  Y. M. Wang;  K. Yang
Adobe PDF(438Kb)  |  收藏  |  浏览/下载:101/0  |  提交时间:2012/04/13
Isotope Effects  Thermodynamic Properties  Density-functional  Perturbation Theory  Quasiharmonic Approximation  Functional Perturbation-theory  Neutron Spectroscopy  Thermal-properties  Titanium  Hydrogen  Dependence  Expansion  Constants  Palladium  Hydrides  
A comparative first-principles study of ZnS and ZnO in zinc blende structure 期刊论文
Journal of Crystal Growth, Journal of Crystal Growth, 2006, 2006, 卷号: 287, 287, 期号: 1, 页码: 185-188, 185-188
作者:  S. Q. Wang
收藏  |  浏览/下载:112/0  |  提交时间:2012/04/14
Zinc Compounds  Zinc Compounds  Zno  Zno  Optoelectronics  Optoelectronics  Semiconducting Ii-vi Materials  Semiconducting Ii-vi Materials  Functional Perturbation-theory  Functional Perturbation-theory  Thermal-expansion  Thermal-expansion  Semiconductors  Semiconductors  Constants  Constants  Pressure  Pressure  
Ab initio investigation of the pressure dependences of phonon and dielectric properties for III-V semiconductors 期刊论文
Journal of Physics-Condensed Matter, 2005, 卷号: 17, 期号: 28, 页码: 4475-4488
作者:  S. Q. Wang;  H. Q. Ye
收藏  |  浏览/下载:58/0  |  提交时间:2012/04/14
Lattice-dynamical Properties  Functional Perturbation-theory  Bond-orbital Model  Effective Charges  Lonsdaleite Phases  Raman-scattering  Force-constants  1st-principles  Crystals  Diamond