EXTENDED MIE-GRUNEISEN THEORY APPLIED TO C-60 IN THE DISORDERED FCC PHASE

被引：62

作者：

GIRIFALCO, LA

机构：

[1] Department of Materials Science, University of Pennsylvania, Philadelphia

来源：

PHYSICAL REVIEW B | 1995年 / 52卷 / 14期

关键词：

D O I：

10.1103/PhysRevB.52.9910

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The large difference between the interatomic forces within a C-60 molecule and the intermolecular forces allows the intermolecular contributions to thermodynamic properties to be treated by a simple pairwise central force theory when the molecules are freely rotating. This circumstance was utilized to compute the intermolecular contribution to the properties of the disordered phase. The anharmonicity was treated by an extension of Mie-Gruneisen theory in which the Gruneisen constant was replaced by a Gruneisen parameter calculated as a function of volume from the intermolecular potential. The equation of state, compressibility, and coefficient of thermal expansion, as well as the ratio of the constant pressure to constant-volume heat capacity were computed in the quasiharmonic approximation using the calculated Gruneisen parameter. The agreement with experiment was satisfactory on all counts.

引用

页码：9910 / 9916

页数：7

共 22 条

[11] GROUND-STATE AND PHASE-TRANSITIONS IN SOLID C-60 [J].

LU, JP ;

LI, XP ;

MARTIN, RM .

PHYSICAL REVIEW LETTERS, 1992, 68 (10) :1551-1554

[12] C-60 UNDER PRESSURE - BULK MODULUS AND EQUATION OF STATE [J].

LUDWIG, HA ;

FIETZ, WH ;

HORNUNG, FW ;

GRUBE, K ;

WAGNER, B ;

BURKHART, GJ .

ZEITSCHRIFT FUR PHYSIK B-CONDENSED MATTER, 1994, 96 (02) :179-183

[13] COMPRESSIBILITY OF C-60 BETWEEN 150-K AND 335-K AND UP TO 1-GPA [J].

LUNDIN, A ;

SUNDQVIST, B .

EUROPHYSICS LETTERS, 1994, 27 (06) :463-466

[14]

LUNDIN A, 1994, SOLID STATE COMMUN, V84, P879

[15] CLUSTERS OF FULLERENE MOLECULES [J].

MARTIN, TP ;

NAHER, U ;

SCHABER, H ;

ZIMMERMANN, U .

PHYSICAL REVIEW LETTERS, 1993, 70 (20) :3079-3082

[16]

MORET R, 1992, J PHYS I, V2, P1669

[17]

NICKLOW R, 1972, PHYS REV B, V5, P4591

[18] MOLECULAR-DYNAMICS STUDY OF THE STRUCTURE, BINDING-ENERGY, AND MELTING OF SMALL CLUSTERS OF FULLERENE MOLECULES USING GIRIFALCO SPHERICAL MODEL [J].

REY, C ;

GALLEGO, LJ ;

ALONSO, JA .

PHYSICAL REVIEW B, 1994, 49 (12) :8491-8494

[19]

SCHIRBER JE, COMMUNICATION

[20] LENNARD-JONES-POTENTIAL CALCULATION OF C-60 STAGE-ONE GRAPHITE [J].

SONG, JY ;

CAPELLETTI, RL .

PHYSICAL REVIEW B, 1994, 50 (19) :14678-14681

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