SITE OCCUPATION REVERSAL IN THE FE-CR SIGMA-PHASE

被引:75
作者
SLUITER, MHF
ESFARJANI, K
KAWAZOE, Y
机构
[1] Institute for Materials Research, Tohoku University
关键词
D O I
10.1103/PhysRevLett.75.3142
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The site occupation in the Fe-Cr sigma phase is computed as a function of temperature and composition. The calculations suggest that the preferential occupancy of a given type of site can be reversed by a change in temperature or composition. This phenomenon has not been reported previously but may in fact be visible in previously published experimental work.
引用
收藏
页码:3142 / 3145
页数:4
相关论文
共 15 条
[1]   DENSITY-FUNCTIONAL THEORY APPLIED TO PHASE-TRANSFORMATIONS IN TRANSITION-METAL ALLOYS [J].
CONNOLLY, JWD ;
WILLIAMS, AR .
PHYSICAL REVIEW B, 1983, 27 (08) :5169-5172
[2]  
DAAMS JLC, 1991, ATLAS CRYSTAL STRUCT, P3804
[3]   INTERMEDIATE PHASES OF THE ALPHA-SIGMA PHASE-TRANSITION IN THE FE-CR SYSTEM [J].
DUBIEL, SM ;
COSTA, BFO .
PHYSICAL REVIEW B, 1993, 47 (18) :12257-12259
[4]   LINEAR-PROGRAMMING METHOD FOR OBTAINING EFFECTIVE CLUSTER INTERACTIONS IN ALLOYS FROM TOTAL-ENERGY CALCULATIONS - APPLICATION TO THE FCC PD-V SYSTEM [J].
GARBULSKY, GD ;
CEDER, G .
PHYSICAL REVIEW B, 1995, 51 (01) :67-72
[5]   SITE OCCUPATION OF CO ADSORBED ON NI(100) AT HIGH CO PRESSURES [J].
GROSSMANN, A ;
ERLEY, W ;
IBACH, H .
SURFACE SCIENCE, 1995, 330 (01) :L646-L650
[6]   IRON SITES IN THE FECR ORDERED SIGMA PHASE [J].
GUPTA, A ;
PRINCIPI, G ;
PAOLUCCI, GM ;
GAUZZI, F .
HYPERFINE INTERACTIONS, 1990, 54 (1-4) :805-810
[7]   A THEORY OF COOPERATIVE PHENOMENA [J].
KIKUCHI, R .
PHYSICAL REVIEW, 1951, 81 (06) :988-1003
[8]   1ST-PRINCIPLES STATISTICAL-MECHANICS OF STRUCTURAL STABILITY OF INTERMETALLIC COMPOUNDS [J].
LU, ZW ;
WEI, SH ;
ZUNGER, A ;
FROTAPESSOA, S ;
FERREIRA, LG .
PHYSICAL REVIEW B, 1991, 44 (02) :512-544
[9]   GENERALIZED CLUSTER DESCRIPTION OF MULTICOMPONENT SYSTEMS [J].
SANCHEZ, JM ;
DUCASTELLE, F ;
GRATIAS, D .
PHYSICA A, 1984, 128 (1-2) :334-350
[10]  
Skriver H. L., 1984, LMTO METHOD