Zobrazeno 1 - 10
of 279
pro vyhledávání: '"Goldman, Nir"'
Autor:
Dettori, Riccardo, Goldman, Nir
The mineral schreibersite, e.g., Fe$_3$P, is commonly found in iron-rich meteorites and could have served as an abiotic phosphorus source for prebiotic chemistry. However, atomistic calculations of its degradation chemistry generally require quantum
Externí odkaz:
http://arxiv.org/abs/2409.01884
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 possible with standard approaches. However, application of these models c
Externí odkaz:
http://arxiv.org/abs/2301.01733
Autor:
Chapman, James, Kweon, Kyoung E., Zhu, Yakun, Bushick, Kyle, Aji, Leonardus Bimo Bayu, Colla, Christopher, Goldman, Nir, Keilbart, Nathan, Qui, Roger, Heo, Tae Wook, Wood, Brandon C.
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 representative example is titania, which forms as a passivating layer o
Externí odkaz:
http://arxiv.org/abs/2208.10956
Void swelling can develop in materials under persistent irradiation when non-equilibrium vacancy and self-interstitial populations migrate under sufficiently asymmetric interaction biases. In conventional metals, the propensity is determined to first
Externí odkaz:
http://arxiv.org/abs/2111.07012
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 experiments have shown that hydriding begins on top or near the surface (i.e.
Externí odkaz:
http://arxiv.org/abs/2111.06504
Autor:
Chapman, James, Goldman, Nir
We introduce a new computational methodology for the identification and characterization of free volume within/around atomistic configurations. This scheme employs a three-stage workflow, by which spheres are iteratively grown inside of voxels, and u
Externí odkaz:
http://arxiv.org/abs/2111.06018
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 transferable to all structural geometries. Three sets of data are used to valid
Externí odkaz:
http://arxiv.org/abs/2106.08215
Autor:
Gupta, Verena Kristin, Aradi, Bálint, Kweon, Kyoung, Keilbart, Nathan, Goldman, Nir, Frauenheim, Thomas, Kullgren, Jolla
Band alignment effects of anatase and rutile nanocrystals in TiO$_2$ powders lead to an electron hole separation, increasing the photo catalytic efficiency of these powders. While size effects and types of possible alignments have been extensively st
Externí odkaz:
http://arxiv.org/abs/2104.07740
Autor:
Goldman, Nir, Kweon, Kyoung Eun, Sadigh, Babak, Heo, Tae Wook, Lindsey, Rebecca K., Pham, C. Huy, Fried, Laurence E., Aradi, Bálint, Holliday, Kiel, Jeffries, Jason R., Wood, Brandon C.
Density Functional Tight Binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard Density Functional Theory approaches. However, DFTB models can be chall
Externí odkaz:
http://arxiv.org/abs/2102.03668