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 |
| Published: |
IOP Publishing
2020-01-01
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| Series: | Materials Research Express |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2053-1591/aba3e1 |