Properties of graphite at melting from multilayer thermodynamic integration

被引：43

作者：

Colonna, F. ^{[1
,2
]}

Los, J. H. ^{[3
,4
]}

Fasolino, A. ^{[1
,2
,3
]}

Meijer, E. J. ^{[1
,2
]}

机构：

[1] Univ Amsterdam, Vant Hoff Inst Mol Sci, NL-1018 WV Amsterdam, Netherlands

[2] Univ Amsterdam, Amsterdam Ctr Multiscale Modeling, NL-1018 WV Amsterdam, Netherlands

[3] Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 AJ Nijmegen, Netherlands

[4] Ecole Normale Super, LRC Meso CMLA, F-94235 Cachan, France

来源：

PHYSICAL REVIEW B | 2009年 / 80卷 / 13期

关键词：

INITIO MOLECULAR-DYNAMICS; PHASE-DIAGRAM; LIQUID CARBON; FREE-ENERGY; TRANSFORMATION; APPROXIMATION; TEMPERATURE; SIMULATION; EQUATION;

D O I：

10.1103/PhysRevB.80.134103

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Although the melting of graphite has been experimentally investigated for a long time, there is still much debate on the graphite melting properties, as studies show significant discrepancies. We calculate the melting line by means of LCBOPII, a state-of-the-art interaction potential for carbon. To this purpose, we developed a generalized thermodynamic integration scheme, suitable for layered crystals. We also investigate the structure of liquid carbon around the coexistence line, including the undercooled region, as well as its dynamic properties in a wide range of temperatures.

引用

页数：8

共 37 条

[1] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].