Mark Fedorov Jan S. Wróbel Andrew J. London Krzysztof J. Kurzydłowski Chu-Chun Fu Tonči Tadić Sergei L. Dudarev Duc Nguyen-Manh
Using exchange Monte Carlo (MC) simulations based on an ab initio-parameterized Cluster Expansion (CE) model, we explore the phase stability of low-Cr Fe-Cr alloys as a function of vacancy (Vac), carbon, and nitrogen interstitial impurity content. To parameterise the CE model, we perform density functional theory calculations for more than 1600 …
Preprint PublishedMark Fedorov Jan S. Wrobel Antonio Fernandez-Caballero Krzysztof J. Kurzydlowski Duc Nguyen-Manh
Multi-component alloy Fe-Cr-Mn-Ni is a promising new candidate system not only because of its potential application as structural materials beyond conventional austenitic steels but also for fundamental physics role played by Mn element in Fe-Cr-Ni based alloys. In this work, the phase stability of magnetic face-centered cubic (fcc) Fe-Cr-Mn-Ni sys…
Preprint PublishedA. Fernandez-Caballero M. Fedorov J.S. Wrobel P.M. Mummery D. Nguyen
Configuration entropy is believed to stabilize disordered solid solution phases in multicomponent systems at elevated temperatures over intermetallic compounds by lowering the Gibbs free energy. Traditionally the …
Preprint Published