59 citations · 92 across the 4 of their papers we have counts for
4 papers · 1 filter
Surface Phase Diagrams from Nested Sampling
Mingrui Yang, Livia B. Pártay, Robert B. Wexler
Studies in atomic-scale modeling of surface phase equilibria often focus on temperatures near zero Kelvin due to the challenges in calculating the free energy of surfaces at finite…
JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods
Kamal Choudhary, Daniel Wines, Kangming Li +35
Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experiment…
Ab initio study of proton-exchanged LiNbO3(I): Structural, thermodynamic, dielectric, and optical properties
Lingyuan Gao, Robert B. Wexler, Ruixiang Fei +1
Using first principles calculations, we study the ground-state structure of bulk proton-exchanged lithium niobate, which is also called hydrogen niobate and is widely used in waveg…
Sr-induced dipole scatter in BST: Insights from MD simulations using a transferable bond valence-based interatomic potential
Robert B. Wexler, Yubo Qi, Andrew M. Rappe
In order to design next-generation ferroelectrics, a microscopic understanding of their macroscopic properties is critical. One means to achieving an atomistic description of ferro…