Pressure dependence of structural, elastic and electronic properties of α-Al2O3: first-principles calculations

The first-principles calculations were performed to investigate the structural, elastic, mechanical and electronic properties of α-Al2O3 at applied pressure up to 50 GPa. The obtained ground state properties were in agreement with previous experimental and theoretical data. The elastic constants, bu...

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Main Authors:	Liu, Qi-Jun, Liu, Zheng-Tang
Format:	Article
Language:	English
Published:	Penerbit Universiti Kebangsaan Malaysia 2016
Online Access:	http://journalarticle.ukm.my/10301/ http://journalarticle.ukm.my/10301/ http://journalarticle.ukm.my/10301/1/17%20Qi-Jun%20Liu.pdf

id	ukm-10301
recordtype	eprints
spelling	ukm-103012017-04-06T09:29:34Z http://journalarticle.ukm.my/10301/ Pressure dependence of structural, elastic and electronic properties of α-Al2O3: first-principles calculations Liu, Qi-Jun Liu, Zheng-Tang The first-principles calculations were performed to investigate the structural, elastic, mechanical and electronic properties of α-Al2O3 at applied pressure up to 50 GPa. The obtained ground state properties were in agreement with previous experimental and theoretical data. The elastic constants, bulk modulus, shear modulus, Young’s modulus and anisotropy have been calculated as pressure increased. It was found that there was a brittle-ductile transition at about 23.2 GPa. The increasing ratio Ba /Bc with pressure indicates the weakening chemical bonding and the increasing anisotropy in this compound. The electronic structures were also calculated, which shows that band gaps increase monotonically. The population analysis showed the charge transfer was mainly between Al-3s and O-2p as pressure increased. Penerbit Universiti Kebangsaan Malaysia 2016-10 Article PeerReviewed application/pdf en http://journalarticle.ukm.my/10301/1/17%20Qi-Jun%20Liu.pdf Liu, Qi-Jun and Liu, Zheng-Tang (2016) Pressure dependence of structural, elastic and electronic properties of α-Al2O3: first-principles calculations. Sains Malaysiana, 45 (10). pp. 1551-1556. ISSN 0126-6039 http://www.ukm.my/jsm/english_journals/vol45num10_2016/contentsVol45num10_2016.html
repository_type	Digital Repository
institution_category	Local University
institution	Universiti Kebangasaan Malaysia
building	UKM Institutional Repository
collection	Online Access
language	English
description	The first-principles calculations were performed to investigate the structural, elastic, mechanical and electronic properties of α-Al2O3 at applied pressure up to 50 GPa. The obtained ground state properties were in agreement with previous experimental and theoretical data. The elastic constants, bulk modulus, shear modulus, Young’s modulus and anisotropy have been calculated as pressure increased. It was found that there was a brittle-ductile transition at about 23.2 GPa. The increasing ratio Ba /Bc with pressure indicates the weakening chemical bonding and the increasing anisotropy in this compound. The electronic structures were also calculated, which shows that band gaps increase monotonically. The population analysis showed the charge transfer was mainly between Al-3s and O-2p as pressure increased.
format	Article
author	Liu, Qi-Jun Liu, Zheng-Tang
spellingShingle	Liu, Qi-Jun Liu, Zheng-Tang Pressure dependence of structural, elastic and electronic properties of α-Al2O3: first-principles calculations
author_facet	Liu, Qi-Jun Liu, Zheng-Tang
author_sort	Liu, Qi-Jun
title	Pressure dependence of structural, elastic and electronic properties of α-Al2O3: first-principles calculations
title_short	Pressure dependence of structural, elastic and electronic properties of α-Al2O3: first-principles calculations
title_full	Pressure dependence of structural, elastic and electronic properties of α-Al2O3: first-principles calculations
title_fullStr	Pressure dependence of structural, elastic and electronic properties of α-Al2O3: first-principles calculations
title_full_unstemmed	Pressure dependence of structural, elastic and electronic properties of α-Al2O3: first-principles calculations
title_sort	pressure dependence of structural, elastic and electronic properties of α-al2o3: first-principles calculations
publisher	Penerbit Universiti Kebangsaan Malaysia
publishDate	2016
url	http://journalarticle.ukm.my/10301/ http://journalarticle.ukm.my/10301/ http://journalarticle.ukm.my/10301/1/17%20Qi-Jun%20Liu.pdf
first_indexed	2023-09-18T19:57:02Z
last_indexed	2023-09-18T19:57:02Z
_version_	1777406598561398784

Pressure dependence of structural, elastic and electronic properties of α-Al2O3: first-principles calculations

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