Thermodynamic Properties of AlNi Intermetallics under High Pressure
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 CV on temperature and pressure are successfully obtained.
H. Y. Wang et al., "Thermodynamic Properties of AlNi Intermetallics under High Pressure", Advanced Materials Research, Vols. 268-270, pp. 275-279, 2011