Temperature dependent mechanical properties of Mo–Si–B compounds via ab initio molecular dynamics
Source abstract
Abstract
A new method was proposed to obtain high temperature mechanical properties with a combination of ab initio molecular dynamics and stress-strain analyses. It was applied to compounds in the Mo–Si–B ternary system, namely, T1 (Mo5Si3) and T2 (Mo5SiB2) phases. The calculated coefficient of thermal expansion, thermal expansion anisotropy, and elastic constants agree well with those from the available experiments. The method enables us to theoretically access these properties up to 2000 K.
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Research context
OpenAlex topics: Intermetallics and Advanced Alloy Properties · MXene and MAX Phase Materials · Boron and Carbon Nanomaterials Research
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
University of Missouri – Kansas City 1 Department of Physics and Astronomy, , Kansas City, Missouri 64110, USA
University of Wisconsin – Madison 2 Department of Materials Science and Engineering, , 1509 University Avenue, Madison, Wisconsin 53706, USA
Funding
DOE
References (43)
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