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MM: Fachverband Metall- und Materialphysik

MM 18: Poster Session I

MM 18.18: Poster

Montag, 16. März 2020, 18:15–20:00, P4

Lattice Dynamics of W-Cr Alloys by Ab Initio Calculations — •Michal Farana, Andrzej Piotr Kadzielawa, and Dominik Legut — IT4Innovations, VSB - Technical university of Ostrava, 17.listopadu 2172/15, CZ 708 00 Ostrava - Poruba, Czech Republic

Tungsten alloys are promising candidates to replace the currently favored choice - pure tungsten [1] in the first wall applications in future fusion facilities. The main goal of the alloying of tungsten is to gain additional properties such as self-passivation under accidental conditions [2,3]. According to the W-Cr phase diagram [4], the single solid BCC solution experiences tendency for phase separation within the miscibility gap to reach thermodynamic equilibrium. We applied the Density Functional Theory both within the Special Quasirandom Structure and Virtual Crystal Approximation frameworks to obtain a realistic model of Tungsten-Chromium alloy, with the elastic (via deformation of the crystal) and thermodynamic (via the phonon spectra within the Quasiharmonic Approximation) properties to be compared with experimental data. Based on our results we promote a possible route to enhance both melting temperature as well as the miscibility gap in the Cr-W alloys.

References:

[1] M. Kaufmann Fusion Eng. and Des. 82 521-527 (2007)

[2] F. Koch, H. Bolt. T128, 100-105 (2007).

[3] M. Vilémová, K. Illková, F. Lukáč. 127, 173-178 (2018).

[4] W-Cr phase diagram, Bul. of Alloy Phase Diagr. Vol. 5 No. 3 1984.