31 citations · 82 across the 11 of their papers we have counts for
6 papers · 1 filter
Ab initio calculations for void swelling bias in and -plutonium
Babak Sadigh, Per Söderlind, Nir Goldman +1
Void swelling can develop in materials under persistent irradiation when non-equilibrium vacancy and self-interstitial populations migrate under sufficiently asymmetric interaction…
Elucidating the initial steps in α-uranium hydriding using first-principles calculations
Artem Soshnikov, Ambarish Kulkarni, Nir Goldman
Hydrogen embrittlement of uranium, which arises due to the formation of a structurally weak pyrophoric hydride, poses a major safety risk in material applications. Previous experim…
Quantifying Free-volume Topology in Atomistic Structures Through a Combination of Voxelization and Graph Theory
James Chapman, Nir Goldman
We introduce a new computational methodology for the identification and characterization of free volume within/around atomistic configurations. This scheme employs a three-stage wo…
A Physically-informed Graph-based Order Parameter for the Universal Characterization of Atomic Structures
James Chapman, Nir Goldman, Brandon Wood
A new graph-based order parameter is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system, and is transfera…
Using DFTB to Model Photocatalytic Anatase-Rutile TiO Nanocrystalline Interfaces and their Band Alignment
Verena Kristin Gupta, Bálint Aradi, Kyoung Kweon +4
Band alignment effects of anatase and rutile nanocrystals in TiO powders lead to an electron hole separation, increasing the photo catalytic efficiency of these powders. While…
Semi-Automated Creation of Density Functional Tight Binding Models Through Leveraging Chebyshev Polynomial-based Force Fields
Nir Goldman, Kyoung Eun Kweon, Babak Sadigh +8
Density Functional Tight Binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard D…