摘要
We review our efforts to develop and implement robust computational approaches for exploring phase stability to facilitate the prediction-to-synthesis process of novel functional oxides.These efforts focus on a synergy between(i)electronic structure calculations for properties predictions,(ii)phenomenological/empirical methods for examining phase stability as related to both phase segregation and temperature-dependent transitions and(iii)experimental validation through synthesis and characterization.We illustrate this philosophy by examining an inaugural study that seeks to discover novel functional oxides with high piezoelectric responses.Our results show progress towards developing a framework through which solid solutions can be studied to predict materials with enhanced properties that can be synthesized and remain active under device relevant conditions.
基金
the US Department of Energy(DOE),Office of Science,Basic Energy Sciences(BES),Materials Sciences and Engineering Division(VRC,JRM),and the Office of Science Early Career Research Program(VRC).SPB acknowledges support from the US National Science Foundation under Grant No.DMR-1037898
CAB acknowledges support from the Laboratory Directed Research and Development program of Oak Ridge National Laboratory,managed by UT-Battelle,LLC,for the U.S.Department of Energy.This research used resources of the National Energy Research Scientific Computing Center,which is supported by the Office of Science of the US Department of Energy under Contract No.DE-AC02-05CH11231.
