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Zhiqin Wen,Yuhong Zhao,Jianhua Li,Hua Hou 대한금속·재료학회 2021 METALS AND MATERIALS International Vol.27 No.6
The effect of Al content and crystal structures on ground state, phase stability, elasticity and thermodynamics of Ni1−xAlx(x = 0.25, 0.50 and 0.75) binary chemically disordered systems are investigated using first-principles method in combinationwith quasi-harmonic Debye-Grüneisen model. The special quasirandom structures are applied to model disordered bodycenteredcubic (bcc) and face-centered cubic (fcc) phases. The Gibbs free energy of mixing of equiatomic Ni0.5Al0.5is thelowest. The nonmagnetic fcc structure’ Ni1−xAlx are predicted to be more favorable phases. Disordered Ni1−xAlx are lessstable than ordered L21Ni3Aland B2 NiAl, and L21phase is the most likely to form a nuclear growth. The somewhat differentimpact of Al content on elastic properties has been extracted that the resistance to volume change, shear deformation andelastic deformation of Ni1−xAlx decrease with increasing Al content. For bcc and fcc phases, Ni0.75Al0.25and Ni0.25Al0.75arepredicted to be ductile behavior, while Ni0.5Al0.5exhibit brittleness. The structural, vibrational and electronic contributionsare taken into account to study the thermodynamic properties at finite temperature. The lattice constants a and volumetricthermal expansion coefficient α of Ni1−xAlx systems increase with the increase of Al content. Nevertheless, it is decreasingfor heat capacity Cv and Cvvib. The vibrational entropy Svib of bcc Ni0.25Al0.75is the largest in considered temperature. The α,Cvvib and Svib of disordered Ni1−xAlx are larger than that of ordered Ni3Aland NiAl. Vibrational and electronic entropy arethe dominating at finite temperature stabilization mechanism.
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