The role of ab initio electronic structure calculations in studies of the strength of materials

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Authors

ŠOB Mojmír FRIÁK Martin LEGUT Dominik FIALA Jaroslav VITEK Václav

Year of publication 2004
Type Article in Periodical
Magazine / Source Materials Science and Engineering A
MU Faculty or unit

Faculty of Science

Citation
Field Physical chemistry and theoretical chemistry
Keywords ab initio electronic structure calculations; theoretical strength; magnetism; metals
Description In this paper we give an account of applications of quantum-mechanical (first-principles) electronic structure calculations to the problem of theoretical tensile strength in metals and intermetallics. First, we review previous as well as ongoing research on this subject. We then describe briefly the electronic structure calculational methods and simulation of the tensile test. This approach is then illustrated by calculations of theoretical tensile strength in iron and in the intermetallic compound Ni3Al. The anisotropy of calculated tensile strength is explained in terms of higher-symmetry structures encountered along the deformation paths studied. The table summarizing values of theoretical tensile strengths calculated up to now is presented and the role of ab initio electronic structure calculations in contemporary studies of the strength of material is discussed.
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