Multiscale ab initio simulation of Ni-based alloys Real-space distribution of atoms in γ + γ′ phase》.pdf

Computational Materials Science 108 (2015) 192–204 Contents lists available at ScienceDirect Computational Materials Science journal homepage: www.elsevier .com/locate/commatsci Multiscale ab initio simulation of Ni-based alloys: Real-space distribution of atoms in 0 c + c phase Mahesh Chandran ⇑ GE Global Research, John F Welch Technology Centre, Bangalore 560066, India a r t i c l e i n f o a b s t r a c t Article history: 0 Real-space partitioning of elements to c and c phases in Ni-based alloys were simulated at atomic scale Received 14 October 2014 using ab initio-based multiscale DFT + CEMC approach. The method uses density functional theory (DFT) Received in revised form 28 May 2015 calculations to parameterize cluster expansion (CE) of the configuration energy, followed by Monte Carlo Accepted 19 June 2015 (MC) simulations at finite temperatures (T). The set of clusters for the CE, which controls the accuracy of Available online 14 July 2015 the expansion, was determined by the method of model selection by minimizing cross-validation score SCV using genetic algorithm (GA). The MC algorithm was accelerated through parallelization using spatial Keywords: decomposition allowing simulation of system contai