Modelling Thermodynamics of Alloys for Fusion Application

Technical Report · Thu Jan 26 00:00:00 EST 2006

DOI:https://doi.org/10.2172/893979· OSTI ID:893979

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

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.

• Research Organization: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 893979
• Report Number(s): UCRL-TR-218448; TRN: US200701%%161
• Country of Publication: United States
• Language: English

Related Subjects

29 ENERGY PLANNING
POLICY AND ECONOMY
36 MATERIALS SCIENCE
ALLOYS
IRRADIATION
PHASE DIAGRAMS
SIMULATION
THERMODYNAMIC PROPERTIES
THERMODYNAMICS