Vibrational free energy in the Ni-Cr system

被引：42

作者：

Craievich, PJ

Sanchez, JM

机构：

[1] Univ of Texas at Austin, Austin, United States

来源：

COMPUTATIONAL MATERIALS SCIENCE | 1997年 / 8卷 / 1-2期

关键词：

D O I：

10.1016/S0927-0256(97)00021-9

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The vibrational free energy of formation in the Ni-Cr system is estimated using first principles calculations and available experimental data, It is shown that the vibrational contribution to the total free energy of formation is of the same order of magnitude as the configurational entropy contribution. The large effect of vibrational modes in the Ni-Cr system is related to softening in the C' = (c(11) - c(12))/2 elastic constant on alloying.

引用

页码：92 / 99

页数：8

共 31 条

[1] MAGNITUDE AND ORIGIN OF THE DIFFERENCE IN VIBRATIONAL ENTROPY BETWEEN ORDERED AND DISORDERED FE3AL [J].

ANTHONY, L ;

NAGEL, LJ ;

OKAMOTO, JK ;

FULTZ, B .

PHYSICAL REVIEW LETTERS, 1994, 73 (22) :3034-3037

[2] NORMAL MODES OF VIBRATION IN NICKEL [J].

BIRGENEAU, RJ ;

CORDES, J ;

DOLLING, G ;

WOODS, ADB .

PHYSICAL REVIEW A-GENERAL PHYSICS, 1964, 136 (5A) :1359-&

[3]

Ceder G., 1993, Computational Materials Science, V1, P144, DOI 10.1016/0927-0256(93)90005-8

[4] Structural instabilities of excited phases [J].

Craievich, PJ ;

Sanchez, JM ;

Watson, RE ;

Weinert, M .

PHYSICAL REVIEW B, 1997, 55 (02) :787-797

[5] LOCAL STABILITY OF NONEQUILIBRIUM PHASES [J].

CRAIEVICH, PJ ;

WEINERT, M ;

SANCHEZ, JM ;

WATSON, RE .

PHYSICAL REVIEW LETTERS, 1994, 72 (19) :3076-3079

[6]

CRAIEVICH PJ, 1996, P INT WORKSH COMP MO, P108

[7]

CRAIEVICH PJ, IN PRESS

[8] STRUCTURE AND THERMODYNAMICS OF SIXGE1-X ALLOYS FROM ABINITIO MONTE-CARLO SIMULATIONS [J].

DEGIRONCOLI, S ;

GIANNOZZI, P ;

BARONI, S .

PHYSICAL REVIEW LETTERS, 1991, 66 (16) :2116-2119

[9]

ELLIOTT RJ, 1975, DYNAMICAL PROPERTIES, V2, P385

[10] PHONON DENSITIES OF STATES AND VIBRATIONAL ENTROPIES OF ORDERED AND DISORDERED NI3AL [J].

FULTZ, B ;

ANTHONY, L ;

NAGEL, LJ ;

NICKLOW, RM ;

SPOONER, S .

PHYSICAL REVIEW B, 1995, 52 (05) :3315-3321

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