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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Penerbit Universiti Kebangsaan Malaysia
2016
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my-ukm.journal.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 |
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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/10301/1/17%20Qi-Jun%20Liu.pdf http://journalarticle.ukm.my/10301/ http://www.ukm.my/jsm/english_journals/vol45num10_2016/contentsVol45num10_2016.html |
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1643738075639054336 |
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13.211869 |