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Atomistic modeling of dislocations in a random quinary high-entropy alloy
(Elsevier, 2020-02)
The structure and mobility of dissociated ½〈1 1 0〉 dislocations in a model FCC high entropy alloy is studied using atomistic simulations. The simulations are performed using model embedded atom method (EAM) potentials for ...
FoamExplorer: Automated measurement of ligaments and voids for atomistic systems
(Elsevier, 2020-12)
Atomistic simulations are often used to explore the mechanical and chemical properties of a variety of materials and structures, such as nanowires, whiskers, nanospheres, nanotrusses, and nanoscale foams, among others. ...
Improved atomistic Monte Carlo models based on ab-initio -trained neural networks: Application to FeCu and FeCr alloys
(American Physical Society, 2017-06)
We significantly improve the physical models underlying atomistic Monte Carlo (MC) simulations, through the use of ab initio fitted high-dimensional neural network potentials (NNPs). In this way, we can incorporate energetics ...
Influence of the Capping on the Atomistic Arrangement in Palladium Nanoparticles at Room Temperature
(American Chemical Society, 2014-09)
The role that protecting molecules have on the way that palladium atoms arrange themselves in nanoparticles prepared at room temperature was studied by the analysis of aberration-corrected scanning transmission electron ...
Atomistic modeling of Ag, Au, and Pt nanoframes
(Elsevier Science, 2015-02)
Cubic monoatomic nanoframes of Ag, Au, and Pt were modeled in terms of their evolution with temperature. Using an approximate quantum method for the energetics, Monte Carlo atomistic simulations were performed to determine ...
Atomic-level simulation of perroelectricity in BaTiO3 ultrathin films
(Taylor & Francis, 2001-04)
The question of how the ferroelectric phase transitions of bulk BaTiO3 are modified in ultrathin films is investigated using an atomic-level simulation approach based on a model with parameters obtained from first-principles ...
Atomistic simulation of densified amorphous aluminaREVISTA MEXICANA DE FISICAREV MEX FIS
(SOCIEDAD MEXICANA DE FISICA, 2017)