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
收藏
页码:3395 / 3405
页数:11
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