Atomistic Simulations
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Atomistic simulations (e.g. molecular dynamics) model material behavior at the atomic level. The motion of the atoms is simulated by evolving the atomic configuration in time according to Newton's equation (F=ma).
Recent Submissions
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Evaluating error with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants
Atomistic simulations using classical interatomic potentials are powerful investigative tools linking atomic structures to dynamic properties and behaviors. It is well known that different interatomic potentials produce ... -
Fitting database entries for a modified embedded atom method potential for interstitial oxygen in titanium
(2016-07-25)Modeling oxygen interstitials in titanium requires a new empirical potential. We optimize potential parameters using a fitting database of first-principle oxygen interstitial energies and forces. A new database optimization ... -
Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface
Classical empirical potentials/force-fields (FF) provide atomistic insights into material phenomena through molecular dynamics and Monte Carlo simulations. Despite their wide applicability, a systematic evaluation of ... -
Strain effects on oxygen migration in perovskites: La[Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Ga]O3
(2016-06-14)Fast oxygen transport materials are necessary for a range of technologies, including efficient and cost-effective solid oxide fuel cells, gas separation membranes, oxygen sensors, chemical looping devices, and memristors. ... -
Al Melting Point Calculation Using SLUSCHI
We provide an example of melting temperature calculations using SLUSCHI (Solid and Liquid in Ultra-Small Coexistence with Hovering Interfaces). -
Al-Cu Symmetric/Asymmetric Tilt Grain Boundary Dataset
Symmetric and asymmetric tilt grain boundaries in Cu and Al were generated using molecular statics energy minimization in LAMMPS with in-plane grain boundary translations and an atom deletion criterion. The following ... -
Interaction Between Oxygen Interstitials and Deformation Twins in alpha-Titanium
These data files provide input/output VASP and LAMMPS data along with spreadsheets containing data used to produce graphs in our above-reference article. The article abstract is: Twinning is an important deformation mechanism ... -
Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization
(2014-12-08)The Materials Genome Initiative seeks to significantly decrease the cost and time of development of new materials. Within the domain of atomistic simulations, several roadblocks stand in the way of reaching this goal. While ... -
A Modified Embedded Atom Method Potential for the Titanium-Oxygen System
(2014-07-15)These data files correspond to our publication listed above. The files included here are: 1) LAMMPS and VASP input files describing the structures specified in the article. 2) LAMMPS and VASP output files describing the ...
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