Structure stability and magnetic properties of the Ni-Ru system studied by ab initio and molecular dynamics calculations together with ion beam mixing

被引：22

作者：

He, X. ^{[1
]}

Kong, L. T. ^{[1
]}

Li, J. H. ^{[1
]}

Li, X. Y. ^{[1
]}

Liu, B. X. ^{[1
]}

机构：

[1] Tsinghua Univ, Dept Mat Sci & Engn, Adv Mat Lab, Beijing 100084, Peoples R China

来源：

ACTA MATERIALIA | 2006年 / 54卷 / 12期

基金：

中国国家自然科学基金;

关键词：

metastable phase; ab initio electron theory; magnetic thin films; molecular dynamics;

D O I：

10.1016/j.actamat.2006.03.028

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Ab initio calculations reveal that it is energetically favorable for Ni3Ru and NiRu3 alloys to be of the D0(19) structure, while it is energetically favorable for NiRu alloy to be of the Ll(0) structure. Moreover. Ni3Ru alloys of A15 and D0(19) structures are both ferromagnetic. while NiRu alloy of the L l(2) structure can be ferromagnetic when its lattice constant is greater than 3.62, angstrom. Based oil a newly derived Ni-Ru potential, molecular dynamics simulations predict that face-centered cubic and hexagonal close packing are metastable Structures for the Ni-rich and Ru-rich alloy phases. respectively. and that under nonequilbrium conditions the Ni-Ru system may behave as if it features an isomorphous phase diagram. Interestingly. the prediction is in agreement with observations obtained from ion beam mixing of multiple metal layers. (c) 2006 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

引用

页码：3375 / 3381

页数：7

共 40 条

[1]

ALLEN MA, 1970, PHASE DIAGRAMS MAT S, V1

[2]

[Anonymous], 1997, MOL DYNAMICS PRIMER

[3] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[4] ELECTRONIC AND MAGNETIC-STRUCTURE OF BCC NICKEL [J].

BROOKES, NB ;

CLARKE, A ;

JOHNSON, PD .

PHYSICAL REVIEW B, 1992, 46 (01) :237-241

[5]

CICCOTTI, 1986, MOL DYNAMICS SIMULAT

[6] TIGHT-BINDING POTENTIALS FOR TRANSITION-METALS AND ALLOYS [J].

CLERI, F ;

ROSATO, V .

PHYSICAL REVIEW B, 1993, 48 (01) :22-33

[7] THE MAGNETIZATION OF FERROMAGNETIC BINARY ALLOYS OF COBALT OR NICKEL WITH ELEMENTS OF THE PALLADIUM AND PLATINUM GROUPS [J].

CRANGLE, J ;

PARSONS, D .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1960, 255 (1283) :509-519

[8]

De Boer F. R., 1989, COHESION METALS TRAN

[9] FRACTAL AGGREGATION OF MAGNETIC PARTICLES IN AG-CO THIN-FILM SURFACES [J].

DING, JR ;

LIU, BX .

PHYSICAL REVIEW B, 1989, 40 (08) :5834-5836

[10] Calculation of ferromagnetic states in metastable bcc and hcp Ni by projector-augmented wave method [J].

He, X ;

Kong, LT ;

Liu, BX .

JOURNAL OF APPLIED PHYSICS, 2005, 97 (10)

← 1 2 3 4 →