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Debye temperature, thermal expansion, and heat capacity of TcC up to 100 GPa | |
Song, T.1,2; Ma, Q.2![]() | |
2015 | |
发表期刊 | Materials Research Bulletin
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ISSN | 00255408 |
卷号 | 61页码:58-63 |
摘要 | Debye temperature, thermal expansion coefficient, and heat capacity of ideal stoichiometric TcC in the rocksalt structure have been studied systematically by using ab initio plane-wave pseudopotential density functional theory method within the generalized gradient approximation. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of Debye temperature, thermal expansion coefficient, constant-volume heat capacity, and constant-pressure heat capacity on pressure and temperature are successfully predicted. All the thermodynamic properties of TcC with rocksalt phase have been predicted in the entire temperature range from 300 to 3000 K and pressure up to 100 GPa. ©2014 Elsevier B.V. All rights reserved. |
关键词 | Debye temperature Density functional theory Inorganic compounds Technetium compounds Temperature Thermal expansion Constant-volume heat capacity Density functional theory methods Generalized gradient approximations High pressure Plane wave pseudopotential Pressure and temperature Quasi-harmonic Debye model Thermal expansion coefficients |
DOI | 10.1016/j.materresbull.2014.10.010 |
收录类别 | EI ; SCIE |
语种 | 英语 |
WOS研究方向 | Materials Science |
WOS类目 | Materials Science, Multidisciplinary |
WOS记录号 | WOS:000347498700011 |
出版者 | Elsevier Ltd |
EI入藏号 | 20144700235747 |
EI主题词 | Specific heat |
EI分类号 | 641.1 Thermodynamics ; 804.2 Inorganic Compounds ; 922.1 Probability Theory |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | https://ir.lut.edu.cn/handle/2XXMBERH/150440 |
专题 | 材料科学与工程学院 |
通讯作者 | Song, T. |
作者单位 | 1.Lanzhou Jiaotong Univ, Sch Math & Phys, Lanzhou 730070, Peoples R China; 2.Lanzhou Univ Technol, Sch Mat Sci & Engn, Lanzhou 730050, Peoples R China; 3.Tianshui Normal Univ, Sch Phys & Informat Sci, Tianshui 741000, Peoples R China |
第一作者单位 | 材料科学与工程学院 |
通讯作者单位 | 材料科学与工程学院 |
推荐引用方式 GB/T 7714 | Song, T.,Ma, Q.,Tian, J. H.,et al. Debye temperature, thermal expansion, and heat capacity of TcC up to 100 GPa[J]. Materials Research Bulletin,2015,61:58-63. |
APA | Song, T..,Ma, Q..,Tian, J. H..,Liu, X. B..,Ouyang, Y. H..,...&Su, W. F..(2015).Debye temperature, thermal expansion, and heat capacity of TcC up to 100 GPa.Materials Research Bulletin,61,58-63. |
MLA | Song, T.,et al."Debye temperature, thermal expansion, and heat capacity of TcC up to 100 GPa".Materials Research Bulletin 61(2015):58-63. |
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