Energy and pressure versus volume: Equations of state motivated by the stabilized jellium model - Reply

被引:26
作者
Alchagirov, AB [1 ]
Perdew, JP
Boettger, JC
Albers, RC
Fiolhais, C
机构
[1] Tulane Univ, Dept Phys, New Orleans, LA 70118 USA
[2] Tulane Univ, Quantum Theory Grp, New Orleans, LA 70118 USA
[3] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA
[4] Univ Coimbra, Ctr Computat Phys, P-3000 Coimbra, Portugal
关键词
D O I
10.1103/PhysRevB.67.026103
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
In a recent paper [Phys. Rev. B 63, 224115 (2001)], we proposed two equations of state based upon microscopic insight into the cohesion of a solid: the stabilized jellium equation of state (SJEOS) and its augmented version (ASJEOS). In this Reply, we address the issues raised by Holzapfel in his Comment on that paper. We show that, according to the number of independent fitting parameters used, our ASJEOS is comparable with Holzapfel's third-order adapted polynomial (AP3) and that the ASJEOS performs slightly better than AP3 for the materials (Al, Li, and Mo) and pressure range (Pless than or similar to15 Mbar) discussed in our paper. We compare the advantages and the disadvantages of ASJEOS and AP3, and discuss the behavior of the equations of state as they approach the strong-compression and strong-expansion limits.
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页数:5
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共 10 条
[1]   Energy and pressure versus volume: Equations of state motivated by the stabilized jellium model [J].
Alchagirov, AB ;
Perdew, JP ;
Boettger, JC ;
Albers, RC ;
Fiolhais, C .
PHYSICAL REVIEW B, 2001, 63 (22) :2241151-22411516
[2]  
[Anonymous], J CHEM PHYS
[3]   Compressibilities of the alkali metals [J].
Bardeen, J .
JOURNAL OF CHEMICAL PHYSICS, 1938, 6 (07) :372-378
[4]   Comment on "Energy and pressure versus volume: Equations of state motivated by the stabilized jellium model" [J].
Holzapfel, WB .
PHYSICAL REVIEW B, 2003, 67 (02)
[5]   Equations of state for solids under strong compression [J].
Holzapfel, WB .
HIGH PRESSURE RESEARCH, 1998, 16 (02) :81-126
[6]   Equations of state for solids under strong compression [J].
Holzapfel, WB .
ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2001, 216 (09) :473-488
[7]   EQUATIONS OF STATE OF ELEMENTS FROM THE THOMAS-FERMI THEORY [J].
MARCH, NH .
PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1955, 68 (08) :726-734
[8]   QUANTUM-STATISTICAL MODEL FOR HIGH-DENSITY MATTER [J].
MORE, RM .
PHYSICAL REVIEW A, 1979, 19 (03) :1234-1246
[9]   STABILIZED JELLIUM - STRUCTURELESS PSEUDOPOTENTIAL MODEL FOR THE COHESIVE AND SURFACE-PROPERTIES OF METALS [J].
PERDEW, JP ;
TRAN, HQ ;
SMITH, ED .
PHYSICAL REVIEW B, 1990, 42 (18) :11627-11636
[10]  
TRAN HT, UNPUB