{"title":"The elastic and thermodynamic properties of TbAl and DyAl under high pressure","authors":"Lili Liu, Cai Chen, Liwan Chen, Y. Wen","doi":"10.32908/hthp.v50.903","DOIUrl":null,"url":null,"abstract":"The elastic and thermodynamic properties of TbAl and DyAl under high pressure and temperature are investigated using the density-functional theory (DFT) and the density-functional perturbation theory (DFPT) within the quasi-harmonic approximation (QHA). The calculated lattice and elastic constants at ground state (0 GPa and 0 K) are in agreement with the experimental data and previous theoretical results. Finally, when the pressure is given, all the thermodynamic quantities except for the bulk modulus increase with temperature, but the increase of the thermal expansion coefficient and the heat capacity with temperature becomes smaller. Besides, the effects of pressure on the elastic constants and the thermodynamic quantities are opposite with those of the temperature on them for TbAl and DyAl.","PeriodicalId":12983,"journal":{"name":"High Temperatures-high Pressures","volume":"1 1","pages":""},"PeriodicalIF":1.1000,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"High Temperatures-high Pressures","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.32908/hthp.v50.903","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"Engineering","Score":null,"Total":0}
引用次数: 1
Abstract
The elastic and thermodynamic properties of TbAl and DyAl under high pressure and temperature are investigated using the density-functional theory (DFT) and the density-functional perturbation theory (DFPT) within the quasi-harmonic approximation (QHA). The calculated lattice and elastic constants at ground state (0 GPa and 0 K) are in agreement with the experimental data and previous theoretical results. Finally, when the pressure is given, all the thermodynamic quantities except for the bulk modulus increase with temperature, but the increase of the thermal expansion coefficient and the heat capacity with temperature becomes smaller. Besides, the effects of pressure on the elastic constants and the thermodynamic quantities are opposite with those of the temperature on them for TbAl and DyAl.
期刊介绍：
High Temperatures – High Pressures (HTHP) is an international journal publishing original peer-reviewed papers devoted to experimental and theoretical studies on thermophysical properties of matter, as well as experimental and modelling solutions for applications where control of thermophysical properties is critical, e.g. additive manufacturing. These studies deal with thermodynamic, thermal, and mechanical behaviour of materials, including transport and radiative properties. The journal provides a platform for disseminating knowledge of thermophysical properties, their measurement, their applications, equipment and techniques. HTHP covers the thermophysical properties of gases, liquids, and solids at all temperatures and under all physical conditions, with special emphasis on matter and applications under extreme conditions, e.g. high temperatures and high pressures. Additionally, HTHP publishes authoritative reviews of advances in thermophysics research, critical compilations of existing data, new technology, and industrial applications, plus book reviews.
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