Authors
Sivaraman, Ganesh; Gallington, Leighanne; Krishnamoorthy, Anand Narayanan; Stan, Marius; Csanyi, Gabor; Vazquez-Mayagoitia, Alvaro; Benmore, Chris
Abstract
Understanding the structure and properties of refractory oxides is critical for high temperature applications. In this work, a combined experimental and simulation approach uses an automated closed loop via an active learner, which is initialized by x-ray and neutron diffraction measurements, and sequentially improves a machine-learning model until the experimentally predetermined phase space is covered. A multiphase potential is generated for a canonical example of the archetypal refractory oxide, HfO2, by drawing a minimum number of training configurations from room temperature to the liquid state at similar to 2900 degrees C. The method significantly reduces model development time and human effort.