Authors: Zhenyu Liu Yinkai Lei Corinne Gray Guofeng Wang
Publish Date: 2015/06/23
Volume: 67, Issue: 10, Pages: 2364-2374
Abstract
In this study we used atomistic simulation methods to examine solidsolution phase formation rules for CoCrFeNi high entropy alloy Using the Monte Carlo simulations based on the modified embedded atom method MEAM potentials we sampled the thermodynamically equilibrium structures of the CoCrFeNi alloy and further predicted that the CoCrFeNi alloy could form a solid solution phase with high configurational entropy of 1329R at 1373 K Furthermore we examined the stability of this solid solution phase of the CoCrFeNi alloy against the wellrecognized solidsolution phase formation rules by varying the MEAM potentials and thus tuning the atom size and mixing enthalpy in the alloy Our simulation results revealed that it required atom size difference effect left delta right 005 and mixing enthalpy effect −10 kJ/mol ΔH ≈ 0 kJ/mol for the modeled CoCrFeNi alloy to remain a single solid solution phaseGF Wang would like to acknowledge the research grants from US Department of Energy Grant No DEFG0209ER16093 and National Science Foundation Grant No DMR1410597 The authors gratefully acknowledge the computational resources provided by the computer facility at Center for Simulation and Modeling of the University of Pittsburgh and at the Extreme Science and Engineering Discovery Environment XSEDE which is supported by National Science Foundation grant number ACI1053575
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