Thermodynamic Properties of AlNi Intermetallics under High Pressure

Abstract:

The thermodynamic properties of AlNi are investigated by the full-potential linearized muffin-tin orbital (FP-LMTO) scheme within the generalized gradient approximation correction (GGA) in the frame of density functional theory. The calculated lattice parameter and bulk modulus are in excellent agreement with the experimental and other calculated results. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of relative volume V/V₀ on pressure P, cell volume V on temperature T, linear thermal expansion α and specific heat C_V on temperature and pressure are successfully obtained.

• Periodical: Advanced Materials Research (Volumes 268-270)
• Pages: 275-279
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.268-270.275
• Online since: July 2011
• Authors: Hai Yan Wang, Dong Xia Xu, Jin Bang Yu, Xu Sheng Li, Qian Ku Hu
• Keywords: AlNi, Crystal Structure, First-Principle Calculations, Thermodynamic Property

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