Regensburg 2019 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 27: Methods in Computational Materials Modelling (methodological aspects, numerics)

MM 27.5: Talk

Wednesday, April 3, 2019, 16:00–16:15, H44

mergence of complex patterns in CoTixZr1-xSb1-ySny and NiTixZr1-xSb1-ySny half-Heuslers — •Joaquin Miranda Mena and Thomas Gruhn — Biomaterials, Universität Bayreuth, Universitätsstraße 30, D-95447 Bayreuth, Germany

We present the effects of the chemical substitution on the phase separation of alloyed half-Heuslers with formula CoTi_xZr_1−xSb1−ySn_y and NiTi_xZr_1−xSb_1−ySn_y over a wide range of x and y concentrations. The combination of different length-scales methods -Density Functional Theory, Monte Carlo simulations and Mean field calculations- allows us to predict macroscopic properties which are relevant for the material production. We found that complex textures composed of different phases emerge for certain concentrations as the temperature is lowering. These textures could open a new strategy to reduce the heat conductivity which is hampering the performance of half-Heuslers as good thermoelectrics.