Stability and instability of long-period superstructures in binary Cu-Pd alloys: A first principles study

被引：17

作者：

Barthlein, Stefan ^{[1
]}

Winning, Elke ^{[1
]}

Hart, Gus L. W. ^{[2
]}

Muller, Stefan ^{[1
]}

机构：

[1] Univ Erlangen Nurnberg, Lehrstuhl Festkorperphys, D-91058 Erlangen, Germany

[2] Brigham Young Univ, Dept Phys & Astron, Provo, UT 84602 USA

来源：

ACTA MATERIALIA | 2009年 / 57卷 / 05期

关键词：

Copper alloys; Intermetallic compounds; Density functional theory; Cluster expansion; MC-simulation; RESOLUTION ELECTRON-MICROSCOPY; HIGH-VOLTAGE; CU3PD; TRANSITION; SYSTEMS;

D O I：

10.1016/j.actamat.2008.12.013

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Whereas binary intermetallic compounds often appear as ordered structures with fewer than 10 atoms per cell, large-supercell structures consisting of one- and two-dimensional superstructures have long been observed ill CuPd. However. whereas the stability of the ordinary one-dimensional long-period superstructures (1-D LPS) has been previously investigated by first-principles total-energy methods, two-dimensional superstructures were not amenable to such calculations because of their large number of atoms O(10(3)) atoms/cell). Using a cluster expansion extracted from a set of first-principles total energy calculations, we show that 2-D LPSs are likely kinetically-stabilized structures which transform into the 1-D LPS ground-state structures at thermodynamic equilibrium. (C) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

引用

页码：1660 / 1665

页数：6

共 34 条

[1]

[Anonymous], 1972, CRYSTAL CHEM PHYS ME

[2] Reinterpreting the Cu-Pd phase diagram based on new ground-state predictions [J].

Baerthlein, S. ;

Hart, G. L. W. ;

Zunger, A. ;

Mueller, S. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2007, 19 (03)

[3] Using genetic algorithms to map first-principles results to model Hamiltonians: Application to the generalized Ising model for alloys [J].

Blum, V ;

Hart, GLW ;

Walorski, MJ ;

Zunger, A .

PHYSICAL REVIEW B, 2005, 72 (16)

[4] TWO-DIMENSIONAL LONG PERIOD STRUCTURES IN CU-PD - A STUDY OF THE MECHANISM OF THE TRANSITION FROM A ONE-DIMENSIONAL LPS TO A TWO-DIMENSIONAL LPS [J].

BRODDIN, D ;

VANTENDELOO, G ;

VANLANDUYT, J ;

AMELINCKX, S .

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1989, 59 (01) :47-61

[5] LONG-PERIOD SUPERSTRUCTURES IN CU-3+/-XPD [J].

BRODDIN, D ;

VANTENDELOO, G ;

VANLANDUYT, J ;

AMELINCKX, S ;

PORTIER, R ;

GUYMONT, M ;

LOISEAU, A .

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1986, 54 (03) :395-419

[6] CHAOTIC AND UNIFORM REGIMES IN INCOMMENSURATE ANTIPHASE BOUNDARY MODULATED CU3PD ALLOYS (18-21 ATMOSPHERIC-PERCENT-PD) [J].

BRODDIN, D ;

VANTENDELOO, G ;

VANLANDUYT, J ;

AMELINCKX, S ;

LOISEAU, A .

PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 1988, 57 (01) :31-48

[7] ABINITIO STUDY OF THE CU PD ONE-DIMENSIONAL LONG PERIOD SUPERSTRUCTURE PHASE-DIAGRAM [J].

CEDER, G ;

DEFONTAINE, D ;

DREYSSE, H ;

NICHOLSON, DM ;

STOCKS, GM ;

GYORFFY, BL .

ACTA METALLURGICA ET MATERIALIA, 1990, 38 (11) :2299-2308

[8] Ab initio calculation of the stability of one-dimensional long-period structures in the Cu3Pd compound [J].

Colinet, C ;

Pasturel, A .

PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 2002, 82 (09) :1067-1087

[9] Ordering and magnetism in Fe-Co:: Dense sequence of ground-state structures -: art. no. 067202 [J].

Drautz, R ;

Díaz-Ortiz, A ;

Fähnle, M ;

Dosch, H .

PHYSICAL REVIEW LETTERS, 2004, 93 (06) :067202-1

[10] INFINITELY MANY COMMENSURATE PHASES IN A SIMPLE ISING-MODEL [J].

FISHER, ME ;

SELKE, W .

PHYSICAL REVIEW LETTERS, 1980, 44 (23) :1502-1505

← 1 2 3 4 →