CLASSIC MANY BODY POTENTIAL FOR CONCENTRATED ALLOYS, AND THE INVERSION OF ORDER IN FE-CR
- Resource Type
- Journal Article
- Authors
- Source
- Physical Review Letters; 95
- Subject
- 36 MATERIALS SCIENCE ALLOYS
RADIATIONS
SEGREGATION
THERMODYNAMIC PROPERTIES
- Language
- English
- ISSN
- 0031-9007
Atomistic simulations of alloys at the classic--or empirical--level face the challenge to correctly model basic thermodynamic properties. In this work we propose a methodology to generalize many-body classic potentials to incorporate complex formation energy curves. Application to Fe-Cr allows us to correctly predict the order vs segregation tendency in this alloy, as observed experimentally and calculated with ab initio techniques, providing in this way a potential suitable for radiation damage studies.