MOLECULAR-DYNAMICS STUDY OF LIQUID NAPB, KPB, RBPB, AND CSPB ALLOYS

被引：54

作者：

REIJERS, HTJ ^{[1
]}

VANDERLUGT, W ^{[1
]}

SABOUNGI, ML ^{[1
]}

机构：

[1] ARGONNE NATL LAB,ARGONNE,IL 60439

来源：

PHYSICAL REVIEW B | 1990年 / 42卷 / 06期

关键词：

D O I：

10.1103/PhysRevB.42.3395

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A molecular-dynamics study on equiatomic NaPb, KPb, RbPb, and CsPb liquid alloys has been carried out to supplement earlier neutron-diffraction measurements. The alkali-metal atoms are assumed to be monovalent, positively charged ions while the Pb atoms are arranged in regular tetrahedra, (Pb4)4-, so-called Zintl ions. A simplified version of the Tosi-Fumi potential has been used to represent the interatomic forces, except for the Pb-Pb interactions within a (Pb4)4- ion, which are approximated by a harmonic potential. The structure factors calculated from this molecular-ionic model prove to be in excellent agreement with the measured ones. © 1990 The American Physical Society.

引用

页码：3395 / 3405

页数：11

共 40 条

[1] Structural aspects of the electrical resistivity of binary alloys [J].