Cargando…

First-principles calculations of mechanical and thermodynamic properties of tetragonal Be(12)Ti

The elastic and thermodynamic properties of tetragonal Be(12)Ti under high temperature and pressure are investigated by first-principles calculations based on pseudopotential plane-wave density functional theory (DFT) within the generalized gradient approximation (GGA) and quasi-harmonic approximati...

Descripción completa

Detalles Bibliográficos
Autores principales: Liu, Xiankun, Feng, Qijie, Tang, Bin, Zheng, Jian, Zheng, Zhou, Zhou, Wei, Tian, Jiting, Wang, Jing
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9060667/
https://www.ncbi.nlm.nih.gov/pubmed/35515957
http://dx.doi.org/10.1039/c8ra08711c
_version_ 1784698552649252864
author Liu, Xiankun
Feng, Qijie
Tang, Bin
Zheng, Jian
Zheng, Zhou
Zhou, Wei
Tian, Jiting
Wang, Jing
author_facet Liu, Xiankun
Feng, Qijie
Tang, Bin
Zheng, Jian
Zheng, Zhou
Zhou, Wei
Tian, Jiting
Wang, Jing
author_sort Liu, Xiankun
collection PubMed
description The elastic and thermodynamic properties of tetragonal Be(12)Ti under high temperature and pressure are investigated by first-principles calculations based on pseudopotential plane-wave density functional theory (DFT) within the generalized gradient approximation (GGA) and quasi-harmonic approximation (QHA). The calculated lattice parameters and bulk modulus are in good agreement with the available experimental data. The calculated elastic constants of Be(12)Ti increase monotonously with increasing pressure, and the elastic stability criterion and the phonon dispersion calculation show that the Be(12)Ti crystal satisfies the mechanical and dynamic stability under applied pressure (0–100 GPa). The related mechanical properties such as bulk modulus (B), shear modulus (G), Young's modulus (E), and Poisson's ratio (ν) are also studied for polycrystalline of Be(12)Ti; the calculated B/G value shows that Be(12)Ti behaves in a brittle manner, and higher pressure can significantly improve the brittleness of Be(12)Ti. The elastic anisotropy is demonstrated by the elastic anisotropy factors. The direction-dependent Young's modulus and bulk modulus of Be(12)Ti are dealt with in detail under pressure from 0 GPa to 100 GPa. The pressure and temperature dependencies of the relative volume, the bulk modulus, the elastic constants, the heat capacity and the thermal expansion coefficient, as well as the entropy are obtained and discussed using the quasi-harmonic approximation in the ranges of temperature 0–1600 K and pressure 0–100 GPa.
format Online
Article
Text
id pubmed-9060667
institution National Center for Biotechnology Information
language English
publishDate 2019
publisher The Royal Society of Chemistry
record_format MEDLINE/PubMed
spelling pubmed-90606672022-05-04 First-principles calculations of mechanical and thermodynamic properties of tetragonal Be(12)Ti Liu, Xiankun Feng, Qijie Tang, Bin Zheng, Jian Zheng, Zhou Zhou, Wei Tian, Jiting Wang, Jing RSC Adv Chemistry The elastic and thermodynamic properties of tetragonal Be(12)Ti under high temperature and pressure are investigated by first-principles calculations based on pseudopotential plane-wave density functional theory (DFT) within the generalized gradient approximation (GGA) and quasi-harmonic approximation (QHA). The calculated lattice parameters and bulk modulus are in good agreement with the available experimental data. The calculated elastic constants of Be(12)Ti increase monotonously with increasing pressure, and the elastic stability criterion and the phonon dispersion calculation show that the Be(12)Ti crystal satisfies the mechanical and dynamic stability under applied pressure (0–100 GPa). The related mechanical properties such as bulk modulus (B), shear modulus (G), Young's modulus (E), and Poisson's ratio (ν) are also studied for polycrystalline of Be(12)Ti; the calculated B/G value shows that Be(12)Ti behaves in a brittle manner, and higher pressure can significantly improve the brittleness of Be(12)Ti. The elastic anisotropy is demonstrated by the elastic anisotropy factors. The direction-dependent Young's modulus and bulk modulus of Be(12)Ti are dealt with in detail under pressure from 0 GPa to 100 GPa. The pressure and temperature dependencies of the relative volume, the bulk modulus, the elastic constants, the heat capacity and the thermal expansion coefficient, as well as the entropy are obtained and discussed using the quasi-harmonic approximation in the ranges of temperature 0–1600 K and pressure 0–100 GPa. The Royal Society of Chemistry 2019-02-12 /pmc/articles/PMC9060667/ /pubmed/35515957 http://dx.doi.org/10.1039/c8ra08711c Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Liu, Xiankun
Feng, Qijie
Tang, Bin
Zheng, Jian
Zheng, Zhou
Zhou, Wei
Tian, Jiting
Wang, Jing
First-principles calculations of mechanical and thermodynamic properties of tetragonal Be(12)Ti
title First-principles calculations of mechanical and thermodynamic properties of tetragonal Be(12)Ti
title_full First-principles calculations of mechanical and thermodynamic properties of tetragonal Be(12)Ti
title_fullStr First-principles calculations of mechanical and thermodynamic properties of tetragonal Be(12)Ti
title_full_unstemmed First-principles calculations of mechanical and thermodynamic properties of tetragonal Be(12)Ti
title_short First-principles calculations of mechanical and thermodynamic properties of tetragonal Be(12)Ti
title_sort first-principles calculations of mechanical and thermodynamic properties of tetragonal be(12)ti
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9060667/
https://www.ncbi.nlm.nih.gov/pubmed/35515957
http://dx.doi.org/10.1039/c8ra08711c
work_keys_str_mv AT liuxiankun firstprinciplescalculationsofmechanicalandthermodynamicpropertiesoftetragonalbe12ti
AT fengqijie firstprinciplescalculationsofmechanicalandthermodynamicpropertiesoftetragonalbe12ti
AT tangbin firstprinciplescalculationsofmechanicalandthermodynamicpropertiesoftetragonalbe12ti
AT zhengjian firstprinciplescalculationsofmechanicalandthermodynamicpropertiesoftetragonalbe12ti
AT zhengzhou firstprinciplescalculationsofmechanicalandthermodynamicpropertiesoftetragonalbe12ti
AT zhouwei firstprinciplescalculationsofmechanicalandthermodynamicpropertiesoftetragonalbe12ti
AT tianjiting firstprinciplescalculationsofmechanicalandthermodynamicpropertiesoftetragonalbe12ti
AT wangjing firstprinciplescalculationsofmechanicalandthermodynamicpropertiesoftetragonalbe12ti