31 citations · 82 across the 11 of their papers we have counts for
11 papers
Quantum Calculations of Hydrogen Absorption and Diffusivity in Bulk
Jared C. Stimac, Nir Goldman
CeO (ceria) is an attractive material for heterogeneous catalysis applications involving hydrogen due to its favorable redox activity combined with its relative impermeability…
Creation of an FeP Schreibersite Density Functional Tight Binding Model for Astrobiological Simulations
Riccardo Dettori, Nir Goldman
The mineral schreibersite, e.g., FeP, is commonly found in iron-rich meteorites and could have served as an abiotic phosphorus source for prebiotic chemistry. However, atomisti…
A Reactive Molecular Dynamics Model for Uranium/Hydrogen Containing Systems
A. Soshnikov, R. K. Lindsey, A. Kulkarni +1
Uranium-based materials are valuable assets in the energy, medical, and military industries. However, understanding their sensitivity to hydrogen embrittlement is particularly chal…
Enhancing the Accuracy of Density Functional Tight Binding Models Through ChIMES Many-body Interaction Potentials
Nir Goldman, Laurence E. Fried, Rebecca K. Lindsey +2
Semi-empirical quantum models such as Density Functional Tight Binding (DFTB) are attractive methods for obtaining quantum simulation data at longer time and length scales than pos…
Hydrogen in Disordered Titania: Connecting Local Chemistry, Structure, and Stoichiometry through Accelerated Exploration
James Chapman, Kyoung E. Kweon, Yakun Zhu +8
Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key r…
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…