| ŠOB, Mojmír, Martin FRIÁK, Dominik LEGUT, Jaroslav FIALA and Václav VITEK. The role of ab initio electronic structure calculations in studies of the strength of materials. Materials Science and Engineering A. Netherland, A 387-389, No 1, p. 148-157. ISSN 0921-5093. 2004. |
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@article{566885,
author = {Šob, Mojmír and Friák, Martin and Legut, Dominik and Fiala, Jaroslav and Vitek, Václav},
article_location = {Netherland},
article_number = {1},
keywords = {ab initio electronic structure calculations; theoretical strength; magnetism; metals},
language = {eng},
issn = {0921-5093},
journal = {Materials Science and Engineering A},
title = {The role of ab initio electronic structure calculations in studies of the strength of materials},
volume = {A 387-389},
year = {2004}
}
TY - JOUR
ID - 566885
AU - Šob, Mojmír - Friák, Martin - Legut, Dominik - Fiala, Jaroslav - Vitek, Václav
PY - 2004
TI - The role of ab initio electronic structure calculations in studies of the strength of materials
JF - Materials Science and Engineering A
VL - A 387-389
IS - 1
SP - 148-157
EP - 148-157
SN - 09215093
KW - ab initio electronic structure calculations
KW - theoretical strength
KW - magnetism
KW - metals
N2 - 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.
ER -
ŠOB, Mojmír, Martin FRIÁK, Dominik LEGUT, Jaroslav FIALA and Václav VITEK. The role of ab initio electronic structure calculations in studies of the strength of materials. \textit{Materials Science and Engineering A}. Netherland, A 387-389, No~1, p.~148-157. ISSN~0921-5093. 2004.
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