摘要
We study the K-state phenomenon in the NiCoCr medium-entropy alloy using first-principles techniques jointly with the efficient Wang–Landau Monte Carlo and simulated annealing algorithms.Our theoretical results successfully explain the existence of the peak around 940 K in the experimental specific heat curve that characterizes the K-state phenomenon and give a fine picture of its atomic origin.The peak is caused by the maximum change of the local configurations characterized by the short-range-order(SRO)parameters at that temperature.
基金
This research used resources of the Oak Ridge Leadership Computing Facility,which is supported by the Office of Science of the U.S.Department of Energy under Contract No.DE-AC05-00OR22725
M.C.G.acknowledges the support of the US Department of Energy’s Fossil Energy Crosscutting Technology Research Program at National Energy Technology Laboratory under the RSS contract 89243318CFE000003.
