DEFECT, SURFACE AND DISPLACEMENT-THRESHOLD PROPERTIES OF ALPHA-ZIRCONIUM SIMULATED WITH A MANY-BODY POTENTIAL

被引：141

作者：

ACKLAND, GJ ^{[1
]}

WOODING, SJ ^{[1
]}

BACON, DJ ^{[1
]}

机构：

[1] UNIV LIVERPOOL,DEPT MAT SCI & ENGN,LIVERPOOL L69 3BX,ENGLAND

来源：

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES | 1995年 / 71卷 / 03期

关键词：

D O I：

10.1080/01418619508244468

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A many-body interatomic potential has been developed for the h.c.p. metal alpha-zirconium using the same methodology as that used by Ackland for alpha-titanium. The repulsive pair part of the potential has been constructed so that the model can be employed for simulating atomic collisions. The favoured self-interstitial configurations are the [112BARO] crowdion and split defects, and they are highly mobile in the basal plane. The energy of surfaces is not strongly dependent on the crystallographic orientation, and the I2 stacking fault on the basal plane is not stable. The displacement threshold energy in a crystal at 0 K exhibits a similar orientation dependence to that computed recently for alpha-titanium by Bacon et al. and has the same minimum of 27.5 eV along the [112BAR0] directions, but the mean value of 55 eV averaged over all orientations is higher than that of 30 eV in titanium.

引用

页码：553 / 565

页数：13

共 44 条

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