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8 papers · 1 filter
Bonding and oxidation protection of TiAlC and CrAlC for a Ni-based Superalloy
Maxim Sokol, Jian Wang, Hrishikesh Keshavan +1
Alumina forming, oxidation and thermal shock resistant MAX phases are of a high interest for high temperature applications. Herein we report, on bonding and resulting interactions…
Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles
Nenian Charles, James M. Rondinelli
Motivated by the resurgence of electronic and optical property design in ordered fluoride and oxyfluoride compounds, we present a density functional theory (DFT) study on 19 materi…
Visible light carrier generation in co-doped epitaxial titanate films
Ryan B. Comes, Sergey Y. Smolin, Tiffany C. Kaspar +6
Perovskite titanates such as SrTiO (STO) exhibit a wide range of important functional properties, including high electron mobility, ferroelectricity, and excellent photocatal…
A Spectral Analysis Method for Automated Generation of Quantum-Accurate Interatomic Potentials
Aidan P. Thompson, Laura P. Swiler, Christian R. Trott +2
We present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learni…
Microscopic origin of pressure-induced isosymmetric transitions in fluoromanganate cryolites
Nenian Charles, James M. Rondinelli
Using first-principles density functional theory calculations, we investigate the hydrostatic pressure-induced reorientation of the Mn--F Jahn-Teller bond axis in the fluoride cryo…
Improper Ferroelectricity and Piezoelectric Responses in Rhombohedral (,)O Perovskite Oxides
Joshua Young, James M. Rondinelli
High-temperature electronic materials are in constant demand as the required operational range for various industries increases. Here we design O perovskite ox…