Modelling Thermodynamics of Alloys for Fusion Application

Caro, A ; Sadigh, B ; Turchi, P A ; Caro, M ; Lopasso, E ; Crowson, D

Lawrence Livermore National Laboratory

关键词: Alloys;    Irradiation;    36 Materials Science;    Simulation;    29 Energy Planning, Policy And Economy;   

DOI  :  10.2172/893979
RP-ID  :  UCRL-TR-218448
RP-ID  :  W-7405-ENG-48
RP-ID  :  893979

美国|英语

来源: UNT Digital Library

【 摘 要 】

This research has two main objectives: (1) On one side is the development of computational tools to evaluate alloy properties, using the information contained in thermodynamic functions to improve the ability of classic potentials to account for complex alloy behavior. (2) On the other hand, to apply the tools so developed to predict properties of alloys under irradiation. Atomistic simulations of alloys at the empirical level face the challenge of correctly modeling basic thermodynamic properties. In this work we develop a methodology to generalize many-body classic potentials to incorporate complex formation energy curves. Application to Fe-Cr allows us to predict the implications of the ab initio results of formation energy on the phase diagram of this alloy.