19 citations · 35 across the 8 of their papers we have counts for
8 papers
Grain-Boundary Premelting in High-Entropy Transition Metal Carbides
Marium M. Mou, Caleb Schenck, Samuel E. Daigle +4
Grain-boundary segregation and thermally induced interfacial disordering were investigated in four high-entropy transition metal carbides using Monte Carlo (MC) sampling and molecu…
A Software Package for Generating Robust and Accurate Potentials using the Moment Tensor Potential Framework
Josiah Roberts, Biswas Rijal, Simon Divilov +6
We present the Plan for Robust and Accurate Potentials (PRAPs), a software package for training and using moment tensor potentials (MTPs) in concert with the Machine Learned Intera…
Machine Learned Interatomic Potentials for Ternary Carbides trained on the AFLOW Database
Josiah Roberts, Biswas Rijal, Simon Divilov +6
Large density functional theory (DFT) databases are a treasure trove of energies, forces and stresses that can be used to train machine learned interatomic potentials for atomistic…
A priori procedure to establish spinodal decomposition in alloys
Simon Divilov, Hagen Eckert, Cormac Toher +10
Spinodal decomposition can improve a number of essential properties in materials, especially hardness. Yet, the theoretical prediction of the onset of this phenomenon (e.g., temper…
Interfacial defect properties of high-entropy carbides: Stacking faults, Shockley partial dislocations, and a new Evans-Polanyi-Semenov relation
Samuel E. Daigle, Stefano Curtarolo, William G. Fahrenholtz +4
Using first principles calculations, {111} intrinsic stacking fault (ISF) energies in Group IVB, VB, and VIB high-entropy transition metal carbides are shown to be predictable from…
Reflecting (on) the Nucleation Curve: Negative Surface Energy Stabilizes Nickel Ferrite Nano-Particles in Nuclear Reactor Coolant
C. J. O'Brien, Z. Rak, D. W. Brenner
We used a thermodynamics-informed first principles scheme, to calculate the temperature-dependent surface energies of nickel oxide (NiO) and nickel ferrite (NiFe2O4), two compounds…
Interplay of electronic structure and unusual development in crystal structure of YbAuIn and YbAuGeIn
Zs. Rak
First-principles calculations within the DFT are employed to investigate the relationship between the electronic structure and the unexpected features of the hexagonal cell paramet…
Theoretical assessment of boron incorporation in nickel ferrite under conditions of operating nuclear pressurized water reactors (PWRs)
Zs. Rak, E. W. Bucholz, D. W. Brenner
A serious concern in the safety and economy of a pressurized water nuclear reactor is related to the accumulation of boron inside the metal oxide (mostly NiFeO spin…