| High-temperature and high-pressure thermal expansivity of cubic PtC from quasi-harmonic Debye model | |
| X. W. Sun; Q. F. Chen; L. C. Cai; X. R. Chen; F. Q. Jing | |
| 2011 | |
| 发表期刊 | Chemical Physics Letters
 |
| ISSN | 0009-2614 |
| 卷号 | 516期号:4-6页码:158-161 |
| 摘要 | The thermal expansivity of PtC with the rock-salt and zinc-blende structures under high pressures and temperatures are predicted by using first-principles density functional theory calculations combined with the quasi-harmonic Debye model. The effects of the pressures and temperatures on the P-V-T relationship and the volume thermal expansion coefficient a are successfully investigated for both two structures. It is found that the alpha increases with temperature at all pressures for zinc-blende phase and it is a weak function of temperature at high temperatures for rock-salt phase. The properties of cubic PtC are summarized in the pressure range of 0-100 GPa and the temperature up to 3000 K. (C) 2011 Elsevier B.V. All rights reserved. |
| 部门归属 | [sun, xiao-wei; chen, qi-feng; cai, ling-cang; jing, fu-qian] china acad engn phys, inst fluid phys, natl key lab shock wave & detonat phys, mianyang 621900, peoples r china. [sun, xiao-wei; chen, xiang-rong; jing, fu-qian] sichuan univ, sch phys sci & technol, inst atom & mol phys, chengdu 610065, peoples r china. [sun, xiao-wei] lanzhou jiaotong univ, sch math & phys, lanzhou 730070, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, qf (reprint author), china acad engn phys, inst fluid phys, natl key lab shock wave & detonat phys, mianyang 621900, peoples r china;sunxw_lzjtu@126.com chen_qifeng@iapcm.ac.cn xrchen@126.com |
| 关键词 | 1st-principles Calculations Platinum Carbide Bulk Modulus Transition Phase Compound Minerals Solids Mgo |
| URL | 查看原文 |
| WOS记录号 | WOS:000296764000009 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.imr.ac.cn/handle/321006/30689 |
| 专题 | 中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | X. W. Sun,Q. F. Chen,L. C. Cai,et al. High-temperature and high-pressure thermal expansivity of cubic PtC from quasi-harmonic Debye model[J]. Chemical Physics Letters,2011,516(4-6):158-161. |
| APA | X. W. Sun,Q. F. Chen,L. C. Cai,X. R. Chen,&F. Q. Jing.(2011).High-temperature and high-pressure thermal expansivity of cubic PtC from quasi-harmonic Debye model.Chemical Physics Letters,516(4-6),158-161. |
| MLA | X. W. Sun,et al."High-temperature and high-pressure thermal expansivity of cubic PtC from quasi-harmonic Debye model".Chemical Physics Letters 516.4-6(2011):158-161. |
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