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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 a Martin FRIÁK. The effect of structural degrees of freedom on bonding and strength characteristics of molybdenum disilicide. \textit{Intermetallics}. Netherlands: Elsevier, 2009, roč.~17, č.~7, s.~523-528. ISSN~0966-9795.
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