METHOD FOR CALCULATING ALLOY ENERGETICS

被引：75

作者：

BOZZOLO, G

FERRANTE, J

SMITH, JR

机构：

[1] NASA,LEWIS RES CTR,CLEVELAND,OH 44135

[2] GM CORP,RES LABS,DEPT PHYS,WARREN,MI 48090

来源：

PHYSICAL REVIEW B | 1992年 / 45卷 / 01期

关键词：

D O I：

10.1103/PhysRevB.45.493

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A semiempirical method for the computation of alloy energies is introduced. It is based on the equivalent-crystal theory of defect-formation energies in elemental solids. The method is both simple and accurate. Heats of formation as a function of composition are computed for some binary alloys of Cu, Ni, Al, Ag, Pd, Pt, and Au using the heats of solution in the dilute limit as experimental input. The separation of heats into strain and chemical components helps in understanding the energetics. In addition, lattice-parameter contractions seen in solid solutions of Ag and Au are accurately predicted. Good agreement with experiment is obtained in all cases.

引用

页码：493 / 496

页数：4

共 16 条

[1] MANY-BODY POTENTIALS AND ATOMIC-SCALE RELAXATIONS IN NOBLE-METAL ALLOYS
ACKLAND, GJ
VITEK, V
[J]. PHYSICAL REVIEW B, 1990, 41 (15): : 10324 - 10333
[2] DENSITY-FUNCTIONAL THEORY APPLIED TO PHASE-TRANSFORMATIONS IN TRANSITION-METAL ALLOYS
CONNOLLY, JWD
WILLIAMS, AR
[J]. PHYSICAL REVIEW B, 1983, 27 (08): : 5169 - 5172
[3] FOILES SM, 1986, PHYS REV B, V33, P7983, DOI 10.1103/PhysRevB.33.7983
[4] HULTGREN R, 1963, SELECTED VALUES THER
[5] ALLOY MODELS WITH THE EMBEDDED-ATOM METHOD
JOHNSON, RA
[J]. PHYSICAL REVIEW B, 1989, 39 (17): : 12554 - 12559
[6] APPLICATION OF THE EMBEDDED ATOM METHOD TO THE CALCULATION OF FORMATION ENTHALPIES AND LATTICE-PARAMETERS OF PD-NI ALLOYS
MAARLEVELD, PR
KAARS, PB
WEEBER, AW
BAKKER, H
[J]. PHYSICA B & C, 1986, 142 (03): : 328 - 331
[7] MIEDEMA AR, 1980, THEORY ALLOY PHASE F, P344
[8] Pearson W.B., 1967, HDB LATTICE SPACINGS
[9] SMITH JR, 1989, ATOMISTIC SIMULATION OF MATERIALS : BEYOND PAIR POTENTIALS, P279
[10] EQUIVALENT-CRYSTAL THEORY OF METAL AND SEMICONDUCTOR SURFACES AND DEFECTS
SMITH, JR
PERRY, T
BANERJEA, A
FERRANTE, J
BOZZOLO, G
[J]. PHYSICAL REVIEW B, 1991, 44 (12) : 6444 - 6465

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