15 citations · 19 across the 9 of their papers we have counts for
9 papers
Evaluating Moment Tensor Potential in Ag-Cu Alloy: Accuracy, Transferability, and Phase Diagram Fidelity
Mashroor S. Nitol, Marco J. Echeverría Iriarte, Doyl E. Dickel +1
A Moment Tensor Potential (MTP) has been developed for the Cu-Ag binary alloy and its accuracy, transferability, and thermodynamic fidelity evaluated. The model was trained on a di…
Predicting Ti-Al Binary Phase Diagram with an Artificial Neural Network Potential
Micah Nichols, Christopher D. Barrett, Doyl E. Dickel +2
The microstructure of the Ti-Al binary system is an area of great interest as it affects material properties and plasticity. Phase transformations induce microstructural changes; t…
A Modified Embedded Atom Method (MEAM) Interatomic Potential for the Fe-C-H System
Sungkwang Mun, Nayeon Lee, Doyl Dickel +4
We develop an Fe-C-H interatomic potential based on the modified embedded-atom method (MEAM) formalism based on density functional theory to enable large-scale modular dynamics sim…
LAMMPS Implementation of Rapid Artificial Neural Network Derived Interatomic Potentials
Doyl Dickel, Mashroor Nitol, Christopher Barrett
While machine learning approaches have been successfully used to represent interatomic potentials, their speed has typically lagged behind conventional formalisms. This is often du…
Atomistic simulations of the interaction of basal dislocations with MgZn precipitates in Mg alloys
G. Esteban-Manzanares, R. Alizadeh, I. Papadimitriou +3
The interaction between Mg edge basal dislocations and rod-shaped -MgZn precipitates was studied by atomistic simulations using a new interatomic potential. The atomistic…
Theoretical treatment of anharmonicity of vibrational modes of single-walled carbon nanotubes
Hengjia Wang, Doyl Dickel, Murray S. Daw
We report a computational study, using the "moments method" [Y. Gao and M. Daw, Modelling Simul. Mater. Sci. Eng. 23 045002 (2015)], of the anharmonicity of the vibrational modes o…