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@article{854169,
author = {Šob, Mojmír and Friák, Martin},
article_location = {Netherlands},
article_number = {7},
keywords = {ab initio calculations; theoretical strength; bonding; molybdenum disilicide},
language = {eng},
issn = {0966-9795},
journal = {Intermetallics},
title = {The effect of structural degrees of freedom on bonding and strength characteristics of molybdenum disilicide},
volume = {17},
year = {2009}
}
TY - JOUR
ID - 854169
AU - Šob, Mojmír - Friák, Martin
PY - 2009
TI - The effect of structural degrees of freedom on bonding and strength characteristics of molybdenum disilicide
JF - Intermetallics
VL - 17
IS - 7
SP - 523-528
EP - 523-528
PB - Elsevier
SN - 09669795
KW - ab initio calculations
KW - theoretical strength
KW - bonding
KW - molybdenum disilicide
N2 - Tensile test in MoSi2 with C11b structure along the [001] direction is simulated from first principles using the full-potential linearized augmented plane wave method. A full relaxation of all external and internal structural parameters is performed, and influence of each relaxation process on energetics, strength and behavior of interatomic bonds is investigated in detail. It turns out that for a correct description of the phenomena studied, as e.g. tension-compression asymmetry or the behavior of the interatomic bonds, full relaxation of all structural parameters must be performed.
ER -
ŠOB, Mojmír and Martin FRIÁK. The effect of structural degrees of freedom on bonding and strength characteristics of molybdenum disilicide. \textit{Intermetallics}. Netherlands: Elsevier, 2009, vol.~17, No~7, p.~523-528. ISSN~0966-9795.
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