Effect of long-range order on elastic properties of Pd0.5Ag0.5 alloy from first principles

被引：13

作者：

Delczeg-Czirjak, E. K. ^{[1
]}

Nurmi, E. ^{[2
,3
,4
]}

Kokko, K. ^{[2
,4
]}

Vitos, L. ^{[1
,5
,6
]}

机构：

[1] KTH Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden

[2] Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland

[3] Grad Sch Mat Res, Turku, Finland

[4] Turku Univ, Ctr Mat & Surfaces MatSurf, Turku, Finland

[5] Uppsala Univ, Div Mat Theory, Dept Phys & Mat Sci, SE-75120 Uppsala, Sweden

[6] Res Inst Solid State Phys & Opt, H-1525 Budapest, Hungary

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 09期

基金：

瑞典研究理事会; 匈牙利科学研究基金会;

关键词：

ELECTRONIC TOPOLOGICAL TRANSITIONS; METALLIC RANDOM ALLOYS; POTENTIAL MODEL; FERMI SURFACES; CONSTANTS;

D O I：

10.1103/PhysRevB.84.094205

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The effect of long-range order on single-crystal elastic constants of Pd0.5Ag0.5 alloy has been investigated using first-principles electronic structure calculations. The lowest energy among the considered ordered, partially ordered, and disordered structures is found to be the L1(1) layered structure, which is formed by alternate (111) Pd and Ag layers. The ordering effect is found to follow a clear trend: in contrast to the disordered phase, for which the K-a and K-c compressibilities are equal, the L1(1) structure becomes less compressible along the c axis than along the a axis.

引用

页数：6

共 31 条

[1]

Andersen O.K., 1994, Lectures on Methods of Electronic Structure Calculations, P63

[2] Third-generation TB-LMTO [J].

Andersen, OK ;

Arcangeli, C ;

Tank, RW ;

Saha-Dasgupta, T ;

Krier, G ;

Jepsen, O ;

Dasgupta, I .

TIGHT-BINDING APPROACH TO COMPUTATIONAL MATERIALS SCIENCE, 1998, 491 :3-34

[3]

[Anonymous], EMTO METHOD APPL COM

[4] FERMI SURFACES AND ELECTRONIC TOPOLOGICAL TRANSITIONS IN METALLIC RANDOM ALLOYS .1. THE INFLUENCE ON EQUILIBRIUM PROPERTIES [J].

BRUNO, E ;

GINATEMPO, B ;

GIULIANO, ES .

PHYSICAL REVIEW B, 1995, 52 (20) :14544-14544

[5] FERMI SURFACES AND ELECTRONIC TOPOLOGICAL TRANSITIONS IN METALLIC RANDOM ALLOYS .2. AGCPD1-C [J].

BRUNO, E ;

GINATEMPO, B ;

GIULIANO, ES .

PHYSICAL REVIEW B, 1995, 52 (20) :14557-14565

[6] Ab initio study of the elastic anomalies in Pd-Ag alloys [J].

Delczeg-Czirjak, E. K. ;

Delczeg, L. ;

Ropo, M. ;

Kokko, K. ;

Punkkinen, M. P. J. ;

Johansson, B. ;

Vitos, L. .

PHYSICAL REVIEW B, 2009, 79 (08)

[7] ELASTIC CONSTANTS OF ORDERED AND DISORDERED CU3AU FROM 4.2 TO 300-DEGREES-K [J].

FLINN, PA ;

MCMANUS, GM ;

RAYNE, JA .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1960, 15 (3-4) :189-195

[8] COHERENT-POTENTIAL APPROXIMATION FOR A "NONOVERLAPPING-MUFFIN-TIN-POTENTIAL MODEL OF RANDOM SUBSTITUTIONAL ALLOYS [J].

GYORFFY, BL .

PHYSICAL REVIEW B, 1972, 5 (06) :2382-&

[9] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[10] Thermoelastic properties of random alloys from first-principles theory [J].

Huang, L ;

Vitos, L ;

Kwon, SK ;

Johansson, B ;

Ahuja, R .

PHYSICAL REVIEW B, 2006, 73 (10)

← 1 2 3 4 →