Investigating the β-Mg17Al12 Alloy under Pressure Using First-Principles Methods: Structure, Elastic Properties, and Mechanical Properties Article Swipe
Chuncai Xiao
,
Zongxing Tu
,
Luliang Liao
,
Zhiwen Liu
,
Yufeng Wen
,
Xianshi Zeng
·
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.3390/cryst12121741
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.3390/cryst12121741
Calculations of first principles were employed to explore the elastic constants of the β-Mg17Al12 intermetallic complex under pressure, along with several related physical parameters, including the bulk modulus, the shear modulus, Young’s modulus, Poisson’s ratio, and the anisotropy index. The volume of the β-Mg17Al12 crystal in the ground state was V0 = 1180.353 Å3, and the lattice parameter was 10.57 Å. This is in agreement with the available results in the literature, which indicate that the calculations were correct. The three independent elastic constants, C11, C12, and C44, increased with increasing pressure. The bulk modulus B, shear modulus G, and Young’s modulus E increased with increasing pressure, indicating that the bulk deformation resistance, shear deformation resistance, and stiffness of the β-Mg17Al12 phase increased with increasing pressure. The phase had a B/G > 1.75 and a Poisson’s ratio of ν > 0.26 and increased with pressure, indicating that the β-Mg17Al12 crystals were ductile and that the ductility increased with pressure. The Cauchy pressure C12–C44 increased with increasing pressure. The anisotropy coefficients A(100) and A(110) deviated further from 1, and the anisotropy increased. The electronic structure calculations showed that the total density of the states (TDOS) was achieved mainly by the Mg-3p and Al-3p states, and the total density of states moved toward the higher energy regions under pressure, with enhanced interatomic bonding, leading to an increase in the elastic constants and ultimately to an increase in each physical property with increasing pressure.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.3390/cryst12121741
- https://www.mdpi.com/2073-4352/12/12/1741/pdf?version=1669899206
- OA Status
- gold
- Cited By
- 3
- References
- 44
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4311100498
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- OpenAlex ID
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https://openalex.org/W4311100498Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.3390/cryst12121741Digital Object Identifier
- Title
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Investigating the β-Mg17Al12 Alloy under Pressure Using First-Principles Methods: Structure, Elastic Properties, and Mechanical PropertiesWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2022Year of publication
- Publication date
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2022-12-01Full publication date if available
- Authors
-
Chuncai Xiao, Zongxing Tu, Luliang Liao, Zhiwen Liu, Yufeng Wen, Xianshi ZengList of authors in order
- Landing page
-
https://doi.org/10.3390/cryst12121741Publisher landing page
- PDF URL
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https://www.mdpi.com/2073-4352/12/12/1741/pdf?version=1669899206Direct link to full text PDF
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YesWhether a free full text is available
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goldOpen access status per OpenAlex
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https://www.mdpi.com/2073-4352/12/12/1741/pdf?version=1669899206Direct OA link when available
- Concepts
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Shear modulus, Materials science, Bulk modulus, Anisotropy, Elastic modulus, Young's modulus, Poisson's ratio, Thermodynamics, Condensed matter physics, Composite material, Poisson distribution, Physics, Optics, Statistics, MathematicsTop concepts (fields/topics) attached by OpenAlex
- Cited by
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3Total citation count in OpenAlex
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2024: 3Per-year citation counts (last 5 years)
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10Other works algorithmically related by OpenAlex
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