|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
||Thermal Transport in Ni-containing FCC Concentrated Solid Solutions from First Principles
||German Samolyuk, Sai Mu, Sebastian Wimmer, Sergiy Mankovsky, Hubert Ebert, Malcolm Stocks
|On-Site Speaker (Planned)
High disorder noticeably suppresses the transport processes in concentrated solid solutions and their extreme case - high entropy alloys. It makes these alloys promising candidates for energy application under extreme conditions. In the metals and alloys the main channel of thermal transport is provided by the electronic subsystem. A first-principles approach was used to investigate the electronic structure properties of the alloys. The results were used to calculate the electronic part of the thermal conductivity caused by scattering of electrons from the atomic disorder, magnetic and phonon excitations. The importance of magnetism in 3d transition metal-based alloys was demonstrated. In particular, it was shown that antiferromagnetic ordering of chromium or manganese leads to significant increase of electron scattering in alloys containing these elements. It results in significant reduction of the thermal conductivity in chromium or manganese containing alloys, such as NiCoCr or NiMnFeCoCr. Comparison with existing experimental data is presented.
||Planned: Supplemental Proceedings volume