Please use this identifier to cite or link to this item: http://hdl.handle.net/2440/74755
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Type: Journal article
Title: Investigation on effect of alloying elements on mechanical properties of MoSi₂ by first principle calculation
Other Titles: Investigation on effect of alloying elements on mechanical properties of MoSi(2) by first principle calculation
Author: Xu, J.
Wu, J.
Lai, D.
Xie, Z.
Munroe, P.
Citation: Materials Science and Technology, 2012; 28(11):1337-1344
Publisher: Inst Materials
Issue Date: 2012
ISSN: 0267-0836
1743-2847
Statement of
Responsibility: 
J. Xu, J. D. Wu, D. H. Lai, Z. H. Xie and P. Munroe
Abstract: The influence of substitutional alloying elements (Al, Nb and W) on the mechanical properties of MoSi₂ with both C11b and C40 structures was explored by first principles calculations. Using the shear modulus/bulk modulus ratio (G/B), Poisson’s ratio and Peierls stress, the change in the mechanical properties of the C40 and C11b structured MoSi₂ due to the addition of the solute atom has been investigated. The results showed that the ductility of C11b MoSi₂ was increased by alloying with the elements (Al and Nb) that form a C40 structured disilicide but decreased by alloying with the elements (W) that form a C11b structured disilicide. In contrast, the effect of alloying elements on the ductility of C40 MoSi₂ showed a reverse trend to that of C11b MoSi₂.
Keywords: Transition metal silicides; first principle calculation; mechanical properties; ductility
Rights: © 2012 Institute of Materials, Minerals and Mining
RMID: 0020122790
DOI: 10.1179/1743284712Y.0000000069
Appears in Collections:Mechanical Engineering conference papers
Materials Research Group publications

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