First-principles calculations of mechanical and thermodynamic properties of YAlO3

First-principles calculations of mechanical and thermodynamic properties of YAlO3

► This paper systematically studied the mechanical and thermodynamic properties of YAlO3 from first-principles calculations. ► YAlO3 is mechanically stable and it is brittle for B/G

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Veröffentlicht in:Computational materials science 2011-08, Vol.50 (10), p.3056-3062
Hauptverfasser: Huang, Zuocai, Feng, Jing, Pan, Wei
Format: Artikel
Sprache:eng
Schlagworte:
Bulk modulus
Density functional theory (DFT)
Elastic anisotropy
Elastic constants
Elasticity
Hardness
Mathematical models
Polyhedrons
Thermal expansion
Thermodynamic property
YAlO3
Yttrium
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Beschreibung
Zusammenfassung:► This paper systematically studied the mechanical and thermodynamic properties of YAlO3 from first-principles calculations. ► YAlO3 is mechanically stable and it is brittle for B/G
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2011.05.028