A QUANTUM-MECHANICAL CALCULATION OF THE THEORETICAL STRENGTH OF METALS

被引：117
作者：
PAXTON, AT
GUMBSCH, P
METHFESSEL, M
机构：
[1] MAX PLANCK INST MET RES, INST WERKSTOFFWISSENSCH, W-7000 STUTTGART 80, GERMANY
[2] MAX PLANCK GESELL, FRITZ HABER INST, W-1000 BERLIN 30, GERMANY
来源：
PHILOSOPHICAL MAGAZINE LETTERS | 1991年 / 63卷 / 05期
关键词：
D O I：
10.1080/09500839108214654
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We use the local density approximation to density functional theory to re-examine the well-known 'theoretical strength' of metals. This is done by calculating ideal twin stress in five b.c.c. transition metals, and in Ir, Cu and Al. This leads us to a first-principles, quantum-mechanical confirmation of the Frenkel model in the theory of plasticity which has previously been thought to have been too oversimplified to be realistic. We discuss this result in the light of the Peierls-Nabarro model and relate it to the deformation behaviour of group-5 and group-6 transition metals. We also include a general analysis of the geometry of the problem that can be readily extended into a number of new areas in the theory of phase transformations.
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收藏
页码：267 / 274
页数：8
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