Computational Thermodynamics and Kinetics: Poster Session
Sponsored by: TMS Materials Processing and Manufacturing Division, TMS: Chemistry and Physics of Materials Committee, TMS: Computational Materials Science and Engineering Committee
Program Organizers: Nana Ofori-Opoku, Canadian Nuclear Laboratories; Eva Zarkadoula, Oak Ridge National Laboratory; Enrique Martinez Saez, Clemson University; Vahid Attari, Texas A&M University; Jorge Munoz, University of Texas at El Paso
Monday 5:30 PM
March 15, 2021
Room: RM 54
Location: TMS2021 Virtual
Session Chair: Nana Ofori-Opoku, Canadian Nuclear Laboratories; Eva Zarkadoula, Oak Ridge National Laboratory; Jorge Munoz, University of Texas El Paso; Vahid Attari, Texas A&M University; Enrique Martinez Saez, Clemson University
Martensitic Transformation in Superlattices of Two Non-transforming Materials: Shivam Tripathi1; Michael Titus1; Alejandro Strachan1; 1Purdue University
Significant number of studies have shown that the coherent integration of the second non-transforming phase in base martensitic material results in unprecedented thermo-mechanical properties. Here, we show the possibility of martensitic transformation by combining two non-transforming material (Mg-Li/Mg) for the first time to the best of our knowledge. We found that the transformation is similar to Mg-Sc alloys, resulting in finite temperature shape memory behavior. Our DFT simulations predict the martensite phase to be 9.3 meV/atom lower in energy than austenite for a 50-50 at.% MgLi/Mg nanolaminate. This energy difference can further be tuned between 4.8 meV/atom and 16.4 meV/atom by varying the fraction of pure Mg in these nanolaminates.
Cancelled
Plutonium Phase Diagrams in the New Edition of the Plutonium Handbook: Experiments and Theory: Aurelien Perron1; Patrice Turchi1; 1Lawrence Livermore National Laboratory
A new edition of the “Pu Handbook – A Guide to the Technology” is close to completion. The original Chapter 7 (first edited in 1967 and reedited in 1980 with minor modifications) entitled “Alloying Behavior of Plutonium” was of peculiar interest for the CALPHAD (CALculation of PHAse Diagrams) community as it was focused on phase diagrams of plutonium alloys. The present talk will provide an historical note (up to 1967) and an update of the Pu-based phase diagrams, both experimental and theoretical, that will be presented in the new Pu Handbook. After a general survey on experimental phase diagrams that are currently approximately known, CALPHAD modeling of Pu-based alloys–with input from ab initio calculation where needed–will be discussed. Prepared by LLNL under Contract DE-AC52-07NA27344. A.P. and P.T. gratefully acknowledge the support provided by LANL DOE-NNSA, and LLNL.