2.1k citations · 3.8k across the 39 of their papers we have counts for
38 papers
Spin-polarized Energy Density Method from Spin-Density Functional Theory
Yang Dan, Dallas R. Trinkle
The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total e…
Thermodynamics and kinetics of lithium at the silver-lithium battery interface
Grace M. Lu, Dallas R. Trinkle
Silver interlayers have been shown to enable smooth lithium deposition and cycling in anode-free solid-state batteries. Here, we report the atomic structure of the Ag and Li interf…
Effect of Magneto-Mechanical Synergism in the Process-Structure Correlation in Fe-C Alloys: A Phase-Field Modeling Approach
Soumya Bandyopadhyay, Sourav Chatterjee, Dallas R. Trinkle +4
Applied magnetic fields can alter phase equilibria and kinetics in steels; however, quantitatively resolving how magnetic, chemical, and elastic driving forces jointly influence th…
Investigating the effects of local environment on nitrogen vacancies in high entropy metal nitrides
Charith R. DeSilva, Matthew D. Witman, Dallas R. Trinkle
High entropy metal nitrides are an important material class in a variety of applications, and the role of nitrogen vacancies is of great importance for understanding their stabilit…
External magnetic field suppression of carbon diffusion in iron
Luke J. Wirth, Dallas R. Trinkle
External magnetic fields reduce diffusion of carbon in BCC iron, but the physical mechanism is not understood. Using DFT calculations with magnetic moments sampled from a Heisenber…
Explainable Machine Learning for Oxygen Diffusion in Perovskites and Pyrochlores
Grace M. Lu, Dallas R. Trinkle
Explainable machine learning can help to discover new physical relationships for material properties. To understand the material properties that govern the activation energy for ox…