Abstract
The structural phase stability of Ni3Al is investigated for its cubic (L12), tetragonal (D022), and hexagonal (D019) crystal structures with use of an all-electron total-energy local-density-functional approach. In agreement with experiment, the (weakly) ferromagnetic L12 structure is found to be the most stable phase. The calculated lattice constant (3.55), the bulk modulus (2.1 Mbar), and the heat of formation (44.8 kcal/mol) are in fairly good agreement with experiment. The second-nearest-neighbor coupling between Ni d and Ni d states and the (higher-order) nearest-neighbor coupling between Ni d and Al p states may play an important role in accounting for the structural stability of Ni3Al. The inclusion of spin-orbit coupling is found to reduce the exchange-energy splitting and magnetic moment by 40%.
| Original language | English |
|---|---|
| Pages (from-to) | 5010-5016 |
| Number of pages | 7 |
| Journal | Physical Review B |
| Volume | 41 |
| Issue number | 8 |
| DOIs | |
| Publication status | Published - 1990 |
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ASJC Scopus subject areas
- Condensed Matter Physics
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Phase stability and magnetism of Ni3Al. / Xu, Jian Hua; Min, B. I.; Freeman, Arthur J; Oguchi, T.
In: Physical Review B, Vol. 41, No. 8, 1990, p. 5010-5016.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Phase stability and magnetism of Ni3Al
AU - Xu, Jian Hua
AU - Min, B. I.
AU - Freeman, Arthur J
AU - Oguchi, T.
PY - 1990
Y1 - 1990
N2 - The structural phase stability of Ni3Al is investigated for its cubic (L12), tetragonal (D022), and hexagonal (D019) crystal structures with use of an all-electron total-energy local-density-functional approach. In agreement with experiment, the (weakly) ferromagnetic L12 structure is found to be the most stable phase. The calculated lattice constant (3.55), the bulk modulus (2.1 Mbar), and the heat of formation (44.8 kcal/mol) are in fairly good agreement with experiment. The second-nearest-neighbor coupling between Ni d and Ni d states and the (higher-order) nearest-neighbor coupling between Ni d and Al p states may play an important role in accounting for the structural stability of Ni3Al. The inclusion of spin-orbit coupling is found to reduce the exchange-energy splitting and magnetic moment by 40%.
AB - The structural phase stability of Ni3Al is investigated for its cubic (L12), tetragonal (D022), and hexagonal (D019) crystal structures with use of an all-electron total-energy local-density-functional approach. In agreement with experiment, the (weakly) ferromagnetic L12 structure is found to be the most stable phase. The calculated lattice constant (3.55), the bulk modulus (2.1 Mbar), and the heat of formation (44.8 kcal/mol) are in fairly good agreement with experiment. The second-nearest-neighbor coupling between Ni d and Ni d states and the (higher-order) nearest-neighbor coupling between Ni d and Al p states may play an important role in accounting for the structural stability of Ni3Al. The inclusion of spin-orbit coupling is found to reduce the exchange-energy splitting and magnetic moment by 40%.
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U2 - 10.1103/PhysRevB.41.5010
DO - 10.1103/PhysRevB.41.5010
M3 - Article
VL - 41
SP - 5010
EP - 5016
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 8
ER -