First-Principles Calculations of Elastic and Thermal Properties of Molybdenum Disilicide

Autor:	Sun Jin-Feng, Shi De-Heng, FU Hong-Zhi, XU Guo-Liang, Zhu Zun-Lue, Liu Yu-Fang
Rok vydání:	2009
Předmět:	Materials science Molybdenum disilicide General Physics and Astronomy Thermodynamics Moduli Pseudopotential symbols.namesake chemistry.chemical_compound chemistry Lattice (order) Thermal symbols Density functional theory Total energy Debye model
Zdroj:	Chinese Physics Letters. 26:086203
ISSN:	1741-3540 0256-307X
Popis:	The first-principles plane-wave pseudopotential method using the generalized gradient approximation within the framework of density functional theory is applied to anaylse the equilibrium lattice parameters, six independent elastic constants, bulk moduli, thermal expansions and heat capacities of MoSi2. The quasi-harmonic Debye model, using a set of total energy versus cell volume obtained with the plane-wave pseudopotential method, is applied to the study of the elastic properties, thermodynamic properties and vibrational effects. The calculated zero pressure elastic constants are in overall good agreement with the experimental data. The calculated heat capacities and the thermal expansions agree well with the observed values under ambient conditions and those calculated by others. The results show that the temperature has hardly any effect under high pressure.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::f05e3835a6608feb1792fd1024d62ee6 https://doi.org/10.1088/0256-307x/26/8/086203 Zobrazit plný text záznamu