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@inproceedings{383833,
author = {Šob, Mojmír and Friák, Martin and Wang, Ligen G. and Vitek, Vaclav},
address = {Warrendale, PA, USA},
booktitle = {Computational Modeling of Materials, Minerals, and Metals Processing},
keywords = {tensile strength; intermetalics; ab initio; theoretical tensile strength},
language = {eng},
location = {Warrendale, PA, USA},
isbn = {0-87339-513-1},
pages = {715-724},
publisher = {M. Cross, J.W. Evans, C. Bailey},
title = {Ab initio calculations of theoretical tensile strength in metals and intermetalics},
year = {2001}
}
TY - JOUR
ID - 383833
AU - Šob, Mojmír - Friák, Martin - Wang, Ligen G. - Vitek, Vaclav
PY - 2001
TI - Ab initio calculations of theoretical tensile strength in metals and intermetalics
PB - M. Cross, J.W. Evans, C. Bailey
CY - Warrendale, PA, USA
SN - 0873395131
KW - tensile strength
KW - intermetalics
KW - ab initio
KW - theoretical tensile strength
N2 - Theoretical tensile strength in W, NiAl and transition metal disilicides MoSi$_2$ and WSi$_2$ with C11$_b$ structure is calculated. In W and NiAl, we consider uniaxial tension along [001] and [111] directions. Calculated results compare favorable with experimental value of 24.7$\pm$3.6 GPa obtained for tungsten whiskers grown along the [110] direction. Similarly, in NiAl, the 'hard' orientation [001] differs very significantly from the [111] orientation ($\sigma^{th}_{001}$ = 46 GPa, $\sigma^{th}_{111}$ = 25 GPa). This anisotropy is explained in terms of higher-symmetry structures present or absent on the calculated deformation paths. In disilicides, the theoretical strength is calculated for [001] loading ($\sigma^{th}_{001}$ = 37 GPa and 38 GPa for MoSi$_2$ and WSi$_2$, respectively). The role of relaxation of internal structure parameter is discussed and changes in bonding conditions during the tensile test are analyzed.
ER -
ŠOB, Mojmír, Martin FRIÁK, Ligen G. WANG and Vaclav VITEK. Ab initio calculations of theoretical tensile strength in metals and intermetalics. In \textit{Computational Modeling of Materials, Minerals, and Metals Processing}. Warrendale, PA, USA: M. Cross, J.W. Evans, C. Bailey, 2001, p.~715-724. ISBN~0-87339-513-1.
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