Regensburg 2016 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 8: Topical session: Integrated computational materials engineering for design of new materials II

MM 8.2: Vortrag

Montag, 7. März 2016, 12:15–12:30, H38

Characterization of deformation with various dimensionalities in MoSi₂ — •Mojmír Šob^1,2,3 and Martin Friák^2,1 — ¹Central European Institute of Technology, CEITEC MU, Masaryk University, Brno, Czech Republic — ²Institute of Physics of Materials, Acad. Sci. Czech Rep., Brno, Czech Republic — ³Department of Chemistry, Faculty of Sciences, Masaryk University, Brno, Czech Republic

We explore, with the help of ab initio electronic structure calculations, the response of molybdenum disilicide (MoSi₂) to a series of extreme applied loading conditions with different dimensionality. Our study is focused on energetics and structural behavior of MoSi₂ with tetragonal C11_b structure under uniaxial, biaxial (epitaxial) and triaxial (hydrostatic) strains and stresses. Total energies and fully relaxed structural parameters are calculated by the Vienna Ab initio Simulation Package (VASP) using generalized gradient approximation (GGA). Three constrained minimum-energy paths corresponding to the uniaxial tensile test simulation along the [001] direction, biaxial stresses within the (001) plane, and triaxial loading conditions are discussed. A relaxation of both external and internal degrees of freedom is performed and their response to the different loading modes is analyzed. Studying the energy vs. strain curves, features common to all three types of strains are analyzed in accordance with the universal binding energy concept.