Coupling rate of ordering with degree of disorder: Developing a cation pair model for order-disorder in Li2Ti1-xZrxO3 solid solution
G Wang, Y Shi, Z Lu, H Guo, Y He, J Qi, T Lu - Acta Materialia, 2024 - Elsevier
The order-disorder phenomenon of the cation sub-lattice is of substantial interests recently.
However, randomness of the disordered local atomic structures poses great challenges for …
However, randomness of the disordered local atomic structures poses great challenges for …
A simple model for short-range ordering kinetics in multi-principal element alloys
Short-range ordering (SRO) in multi-principal element alloys influences material properties
such as strength and corrosion. While some degree of SRO is expected at equilibrium …
such as strength and corrosion. While some degree of SRO is expected at equilibrium …
Interplay between thermal vacancy and short-range order in complex concentrated alloys
This work investigates the interplay between thermal vacancy and short-range order (SRO)
in complex concentrated alloys (CCAs) for the purposes of accurately predicting SRO …
in complex concentrated alloys (CCAs) for the purposes of accurately predicting SRO …
CASM Monte Carlo: Calculations of the thermodynamic and kinetic properties of complex multicomponent crystals
B Puchala, JC Thomas, A Van der Ven - arXiv preprint arXiv:2309.11761, 2023 - arxiv.org
Monte Carlo techniques play a central role in statistical mechanics approaches for
connecting macroscopic thermodynamic and kinetic properties to the electronic structure of …
connecting macroscopic thermodynamic and kinetic properties to the electronic structure of …