Pair distribution function analysis driven by atomistic simulations: Application to microwave radiation synthesized TiO2 and ZrO2
S Zhang, J Gong, DZ Xiao, BR Jayan… - Computational Materials …, 2023 - Elsevier
A workflow is presented for performing pair distribution function (PDF) analysis of defected
materials using structures generated from atomistic simulations. A large collection of …
materials using structures generated from atomistic simulations. A large collection of …
Atomistic Simulations and Machine Learning Approaches for Optimizing Electrocaloric Cooling and Identifying Oxide Defect Structures
J Gong - 2022 - search.proquest.com
With the development of machine learning (ML) algorithms and hardware, the application of
ML methods and data-driven approaches are gaining popularity in the field of materials …
ML methods and data-driven approaches are gaining popularity in the field of materials …
Interpreting total X-ray scattering data and lithium battery cycling curves using atomistic simulation and machine learning
S Zhang - 2022 - search.proquest.com
Pair distribution function (PDF) is a total scattering technique for determining the local
structure of nanoscaled materials. In this thesis, we combine atomistic simulations and …
structure of nanoscaled materials. In this thesis, we combine atomistic simulations and …