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논문 기본 정보
- 자료유형
- 학술저널
- 저자정보
- 발행연도
- 2021.1
- 수록면
- 1,469 - 1,477 (9page)
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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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참고문헌 (60)
참고문헌 신청
R. C. Reed / 2008 / The Superalloys : Fundamentals and Applications / Cambridge University Press
D. B. Miracle / 1993 / The physical and mechanical properties of NiAl / Acta Metall. Mater 41:649~684
H. Y. Geng / 2004 / First-principles equation of state and phase stability for the Ni-Al system under high pressures / Phys. Rev. B 70:094203
D. Shi / 2009 / First-principles studies of Al-Ni intermetallic compounds / J. Solid State Chem 182:2664~2669
Z. Wen / 2017 / First-principles study of Ni-Al intermetallic compounds under various temperature and pressure / Superlattice Microstruct 103:9~18
D. B. Miracle / 1993 / The physical and mechanical properties of NiAl / Acta Metall. Mater 41:649~684
H. Y. Geng / 2004 / First-principles equation of state and phase stability for the Ni-Al system under high pressures / Phys. Rev. B 70:094203
D. Shi / 2009 / First-principles studies of Al-Ni intermetallic compounds / J. Solid State Chem 182:2664~2669
Z. Wen / 2017 / First-principles study of Ni-Al intermetallic compounds under various temperature and pressure / Superlattice Microstruct 103:9~18
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