Correlated Displacement of Dynamic Elastic Dipoles Produces Nonclassical Electrostriction in Zr-Doped Ceria

T Pechersky-Savich, B Xu, M Varenik, J Li… - Chemistry of …, 2024 - ACS Publications
By combining experimental data with density functional theory-based ab initio molecular
dynamics modeling, this work provides evidence that nonclassical electrostriction in …

Neural network based analysis of multimodal bond distributions using extended x-ray absorption fine structure spectra

N Marcella, S Lam, VS Bryantsev, S Roy, AI Frenkel - Physical Review B, 2024 - APS
Knowledge of the local coordination environment around atomic species in functional
materials is critical for understanding their mechanisms of operation. Heterogeneous …

[HTML][HTML] Neural network interatomic potentials for open surface nano-mechanics applications

AD Naghdi, F Pellegrini, E Küçükbenli, D Massa… - Acta Materialia, 2024 - Elsevier
Material characterization in nano-mechanical tests may provide information on the potential
heterogeneity of mechanical properties. Here, we develop a robust neural-network …

Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse Graining

BR Duschatko, X Fu, C Owen, Y Xie… - arXiv preprint arXiv …, 2024 - arxiv.org
We present a differentiable formalism for learning free energies that is capable of capturing
arbitrarily complex model dependencies on coarse-grained coordinates and finite …