1ST-PRINCIPLES CALCULATION OF THE AG-CU PHASE-DIAGRAM

被引:122
作者
SANCHEZ, JM [1 ]
STARK, JP [1 ]
MORUZZI, VL [1 ]
机构
[1] IBM CORP, THOMAS J WATSON RES CTR, DIV RES, YORKTOWN HTS, NY 10598 USA
来源
PHYSICAL REVIEW B | 1991年 / 44卷 / 11期
关键词
D O I
10.1103/PhysRevB.44.5411
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Total-energy band calculations based on the augmented-spherical-wave method are used to determine the binding curves of the elements and of selected compounds in the Ag-Cu system. The calculated total energies, together with vibrational free energies determined by a Debye-Gruneisen analysis of the binding curves and configurational entropies determined by the cluster variation method, are used to calculate the solid-state portion of the Ag-Cu phase diagram. The solubilities at both ends of the phase diagram, calculated with no adjustable parameters, are in excellent agreement with experiment. For the Ag-Cu system, it is shown that local volume relaxation effects are very important and that significant improvement in the calculated phase diagram is obtained by including vibrational free energies.
引用
收藏
页码:5411 / 5418
页数:8
相关论文
共 31 条
[1]  
[Anonymous], 1958, CONSTITUTION BINARY
[2]  
BECKER JD, 1991, MATER RES SOC S P, V213, P113
[3]   PHASE-DIAGRAM AND THERMODYNAMIC PROPERTIES OF NI-AL ALLOYS - A NON-EMPIRICAL EVALUATION [J].
CARLSSON, AE ;
SANCHEZ, JM .
SOLID STATE COMMUNICATIONS, 1988, 65 (06) :527-530
[4]   DENSITY-FUNCTIONAL THEORY APPLIED TO PHASE-TRANSFORMATIONS IN TRANSITION-METAL ALLOYS [J].
CONNOLLY, JWD ;
WILLIAMS, AR .
PHYSICAL REVIEW B, 1983, 27 (08) :5169-5172
[5]   NI-PT PHASE-DIAGRAM - EXPERIMENT AND THEORY [J].
DAHMANI, CE ;
CADEVILLE, MC ;
SANCHEZ, JM ;
MORANLOPEZ, JI .
PHYSICAL REVIEW LETTERS, 1985, 55 (11) :1208-1211
[6]   1ST-PRINCIPLES CALCULATION OF ALLOY PHASE-DIAGRAMS - THE RENORMALIZED-INTERACTION APPROACH [J].
FERREIRA, LG ;
WEI, SH ;
ZUNGER, A .
PHYSICAL REVIEW B, 1989, 40 (05) :3197-3231
[7]   INHOMOGENEOUS ELECTRON-GAS [J].
RAJAGOPAL, AK ;
CALLAWAY, J .
PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919
[8]   THEORETICAL CALCULATION OF THE CU-AG-AU COHERENT PHASE-DIAGRAM [J].
KIKUCHI, R ;
SANCHEZ, JM ;
DEFONTAINE, D ;
YAMAUCHI, H .
ACTA METALLURGICA, 1980, 28 (05) :651-662
[9]   SUPERPOSITION APPROXIMATION AND NATURAL ITERATION CALCULATION IN CLUSTER-VARIATION METHOD [J].
KIKUCHI, R .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (03) :1071-1080
[10]   A THEORY OF COOPERATIVE PHENOMENA [J].
KIKUCHI, R .
PHYSICAL REVIEW, 1951, 81 (06) :988-1003