Ab-initio thermodynamic and elastic properties of AlNi and AlNi3 intermetallic compounds

作者：Yalameha Shahram; Vaez Aminollah^*

来源：International Journal of Modern Physics B, 2018, 32(11): 1850129.

DOI：10.1142/S0217979218501291

• Auxetic materials
• intermetallic compounds
• density functional theory
• thermodynamic properties
• elastic properties

In this paper, thermodynamic and elastic properties of the AlNi and AlNi3 were investigated using density functional theory (DFT). The full-potential linearized augmented plane-wave (APW) in the framework of the generalized gradient approximation as used as implemented in the Wien2k package. The temperature dependence of thermal expansion coefficient, bulk modulus and heat capacity in a wide range of temperature (0-1600 K) were investigated. The calculated elastic properties of the compounds show that both intermetallic compounds of AlNi and AlNi3 have surprisingly negative Poisson's ratio (NPR). The results were compared with other experimental and computational data.

• 出版日期2018-4-30