Parameters setup for first-principles on well-formedness and thermodynamic properties of bulk and habit surfaces of Mg2Si
The well-formedness, thermodynamic properties and mechanical properties of Mg _2 Si bulk and Mg _2 Si (1 0 0), (1 1 0) and (1 1 1) surfaces were calculated by using first-principles based on density functional theory (DFT). Some accurate and efficient parameters were programed by computing massively...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2020-01-01
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| Series: | Materials Research Express |
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| Online Access: | https://doi.org/10.1088/2053-1591/aba3e1 |
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| author | Tongyu Liu Yuyan Ren Ying Pan Yingmin Li Weihua Liu |
| author_facet | Tongyu Liu Yuyan Ren Ying Pan Yingmin Li Weihua Liu |
| author_sort | Tongyu Liu |
| collection | DOAJ |
| description | The well-formedness, thermodynamic properties and mechanical properties of Mg _2 Si bulk and Mg _2 Si (1 0 0), (1 1 0) and (1 1 1) surfaces were calculated by using first-principles based on density functional theory (DFT). Some accurate and efficient parameters were programed by computing massively and repeatedly. The accurate and efficient parameters used in Mg _2 Si bulk is Energy cutoff (500 eV), k-point (5 × 5 × 5) and exchange-correlation interaction (PBEsol). The relaxation of surficial atoms shows that the rule or rate of expansion and shrink are similar from the second column. The rate of the innermost layer decreases gradually with increasing slab thickness. The rate of the innermost layer in Mg-terminated or Si-terminated Mg _2 Si (1 0 0) and (1 1 0) is no more than 0.1% when convergent layers are no less than 11. The convergent layers of Mg ^2 -terminated and Si-terminated Mg _2 Si (1 1 1) are 14 and 16, respectively. The Mg ^1 -terminated Mg _2 Si (1 1 1) surfaces hardly converge even if the layers reach to 18. Si-terminated surfaces are harder to keep stability than Mg-terminated surfaces in Mg _2 Si (1 0 0) and (1 1 1) surfaces because of a higher surface energy. Mg _2 Si (1 1 0) surface energy is a constant because of the nonpolar and stoichiometric Mg-Si terminated surface. Si-terminated and Mg-terminated Mg _2 Si (1 0 0) surfaces are more stable than Si-terminated and Mg ^2 -terminated Mg _2 Si (1 1 1) surfaces, respectively. Mg ^1 -terminated Mg _2 Si (1 1 1) surface is the most stable surface over the entire surfaces in Mg _2 Si. |
| first_indexed | 2024-03-12T15:35:10Z |
| format | Article |
| id | doaj.art-38c3ac4a5a8a47e8a8f8d03e7b499a72 |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:35:10Z |
| publishDate | 2020-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-38c3ac4a5a8a47e8a8f8d03e7b499a722023-08-09T16:16:20ZengIOP PublishingMaterials Research Express2053-15912020-01-017707651310.1088/2053-1591/aba3e1Parameters setup for first-principles on well-formedness and thermodynamic properties of bulk and habit surfaces of Mg2SiTongyu Liu0https://orcid.org/0000-0002-1460-779XYuyan Ren1https://orcid.org/0000-0002-5098-2044Ying Pan2Yingmin Li3Weihua Liu4School of Materials Science and Engineering, Shenyang University of Technology , Shenyang 110870, People’s Republic of ChinaSchool of Mechanical Engineering, Weifang University of Science and Technology , Weifang 262700, People’s Republic of ChinaSchool of Materials Science and Engineering, Shenyang University of Technology , Shenyang 110870, People’s Republic of ChinaSchool of Materials Science and Engineering, Shenyang University of Technology , Shenyang 110870, People’s Republic of ChinaSchool of Materials Science and Engineering, Shenyang University of Technology , Shenyang 110870, People’s Republic of ChinaThe well-formedness, thermodynamic properties and mechanical properties of Mg _2 Si bulk and Mg _2 Si (1 0 0), (1 1 0) and (1 1 1) surfaces were calculated by using first-principles based on density functional theory (DFT). Some accurate and efficient parameters were programed by computing massively and repeatedly. The accurate and efficient parameters used in Mg _2 Si bulk is Energy cutoff (500 eV), k-point (5 × 5 × 5) and exchange-correlation interaction (PBEsol). The relaxation of surficial atoms shows that the rule or rate of expansion and shrink are similar from the second column. The rate of the innermost layer decreases gradually with increasing slab thickness. The rate of the innermost layer in Mg-terminated or Si-terminated Mg _2 Si (1 0 0) and (1 1 0) is no more than 0.1% when convergent layers are no less than 11. The convergent layers of Mg ^2 -terminated and Si-terminated Mg _2 Si (1 1 1) are 14 and 16, respectively. The Mg ^1 -terminated Mg _2 Si (1 1 1) surfaces hardly converge even if the layers reach to 18. Si-terminated surfaces are harder to keep stability than Mg-terminated surfaces in Mg _2 Si (1 0 0) and (1 1 1) surfaces because of a higher surface energy. Mg _2 Si (1 1 0) surface energy is a constant because of the nonpolar and stoichiometric Mg-Si terminated surface. Si-terminated and Mg-terminated Mg _2 Si (1 0 0) surfaces are more stable than Si-terminated and Mg ^2 -terminated Mg _2 Si (1 1 1) surfaces, respectively. Mg ^1 -terminated Mg _2 Si (1 1 1) surface is the most stable surface over the entire surfaces in Mg _2 Si.https://doi.org/10.1088/2053-1591/aba3e1habit surfacessurface relaxationsurface energyfirst-principles |
| spellingShingle | Tongyu Liu Yuyan Ren Ying Pan Yingmin Li Weihua Liu Parameters setup for first-principles on well-formedness and thermodynamic properties of bulk and habit surfaces of Mg2Si Materials Research Express habit surfaces surface relaxation surface energy first-principles |
| title | Parameters setup for first-principles on well-formedness and thermodynamic properties of bulk and habit surfaces of Mg2Si |
| title_full | Parameters setup for first-principles on well-formedness and thermodynamic properties of bulk and habit surfaces of Mg2Si |
| title_fullStr | Parameters setup for first-principles on well-formedness and thermodynamic properties of bulk and habit surfaces of Mg2Si |
| title_full_unstemmed | Parameters setup for first-principles on well-formedness and thermodynamic properties of bulk and habit surfaces of Mg2Si |
| title_short | Parameters setup for first-principles on well-formedness and thermodynamic properties of bulk and habit surfaces of Mg2Si |
| title_sort | parameters setup for first principles on well formedness and thermodynamic properties of bulk and habit surfaces of mg2si |
| topic | habit surfaces surface relaxation surface energy first-principles |
| url | https://doi.org/10.1088/2053-1591/aba3e1 |
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