Phase stability and magnetism of Ni3Al

Jian Hua Xu, B. I. Min, Arthur J Freeman, T. Oguchi

Research output: Contribution to journalArticle

72 Citations (Scopus)

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 languageEnglish
Pages (from-to)5010-5016
Number of pages7
JournalPhysical Review B
Volume41
Issue number8
DOIs
Publication statusPublished - 1990

Fingerprint

Phase stability
Magnetism
structural stability
Magnetic moments
Lattice constants
Orbits
Crystal structure
Elastic moduli
Experiments
heat of formation
bulk modulus
Electrons
magnetic moments
energy transfer
inclusions
orbits
moments
crystal structure
electrons
energy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

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 journalArticle

Xu, Jian Hua ; Min, B. I. ; Freeman, Arthur J ; Oguchi, T. / Phase stability and magnetism of Ni3Al. In: Physical Review B. 1990 ; Vol. 41, No. 8. pp. 5010-5016.
@article{9de765f9a5234046a37bc7fc456379f1,
title = "Phase stability and magnetism of Ni3Al",
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{\%}.",
author = "Xu, {Jian Hua} and Min, {B. I.} and Freeman, {Arthur J} and T. Oguchi",
year = "1990",
doi = "10.1103/PhysRevB.41.5010",
language = "English",
volume = "41",
pages = "5010--5016",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "8",

}

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%.

UR - http://www.scopus.com/inward/record.url?scp=0000856279&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000856279&partnerID=8YFLogxK

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 -