First-Principles Calculations on Structure, Elastic and Thermodynamic Properties of Al2X (X=Sc, Y) under Pressure
Yükleniyor...
Tarih
2012
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
To understand deeply the structural, elastic and thermodynamic characteristics of Al 2X (X = Sc, Y) compounds in C15 type (space number 227) Cu 2Mg structure, we have performed ab-initio density functional theory within the local density approximation (LDA) and the generalized gradient approximation (GGA). The thermodynamic properties of the considered structures are obtained through the quasi-harmonic Debye model. We have presented the results on the basic physical parameters, such as the lattice constant, bulk modulus, pressure derivative of bulk modulus, second-order elastic constants, Zener anisotropy factor, Poisson's ratio, Young's modulus, and isotropic shear modulus. In order to gain further information, the pressure- and temperature-dependent behaviour of the volume, bulk modulus, thermal expansion coefficient, heat capacity, entropy, Debye temperature and Grüneisen parameter were also evaluated over a pressure range of 0-20 GPa for Al 2Sc and 0-17 GPa for Al 2Y compound and a wide temperature range of 0-2000 K for both compounds. The obtained results were compared with the other reported values. © 2012 The Chinese Society for Metals.
Açıklama
Anahtar Kelimeler
Ab-initio Calculation, Elastic Properties, Inter Metallic Compounds, Thermodynamic Properties
Kaynak
Journal of Materials Science and Technology
WoS Q Değeri
N/A
Scopus Q Değeri
Q1
Cilt
28
Sayı
2
