The MEAM parameter calibration tool: an explicit methodology for hierarchical bridging between ab initio and atomistic scales

Barrett, Christopher D.; Cariño, Ricolindo L.

doi:10.1186/s40192-016-0051-6

Cited by 9 publications

(5 citation statements)

References 37 publications

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“…The formation energies, lattice constants, 0 K elastic constants, vacancy and defect energies, surface energies, and generalized stacking fault energies for both phases and the c/a ratio of the hcp phase for the new potential were found using the MEAM parameter calibration tool [38][39][40]. Formation energies and lattice constants are determined by performing a conjugate gradient minimization of the energy for a unit cell of the structure in question and allowing the cell shape to relax to the lowest energy.…”

Section: Computational Detailsmentioning

confidence: 99%

Mechanical instabilities in the modeling of phase transitions of titanium

Dickel

Barrett

Cariño

et al. 2018

Modelling Simul. Mater. Sci. Eng.

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In this paper, we demonstrate that previously observed β to α transitions for titanium interatomic potentials available in the literature arose from a mechanical instability and thus the potentials underestimated the correct thermodynamic phase transition temperature by hundreds of degrees. Using a relative free energy method for the two phases to calculate the true transition temperature, we present a new modified embedded atom method potential for titanium that shows a transition temperature of 1155 ± 2 K in excellent agreement with the experimentally observed transition. This free energy approach avoids the problems of irreversibility which occur when one relies on direct observation of the phase transition in molecular dynamics simulation. Other transformation mechanisms in addition to the mechanical instability are also considered. Finally, the new potential predicts the proper c-axis plastic twinning for titanium under compression making it the only potential that correctly predicts the phase transition temperature and the plastic behavior of α Ti.

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Section: Computational Detailsmentioning

confidence: 99%

Mechanical instabilities in the modeling of phase transitions of titanium

Dickel

Barrett

Cariño

et al. 2018

Modelling Simul. Mater. Sci. Eng.

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“…The function φ i j (r i j ) is defined as the pair interaction contribution between i and j atoms, separated by the distance r i j , while S i j is a screening function. The fitting process was done by using the open-source M-EAM parameter calibration (MPC) tool [30] to reproduce DFT data that serves as input data.…”

Section: Methodsmentioning

confidence: 99%

Nanoindentation of tungsten: From interatomic potentials to dislocation plasticity mechanisms

Domínguez-Gutiérrez

Grigorev

Naghdi

et al. 2023

Phys. Rev. Materials

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In this study, we employed molecular dynamics simulations, both traditional and machine learned, to emulate spherical nanoindentation experiments of crystalline W matrices at different temperatures and loading rates using different approaches, such as EAM, EAM with Ziegler, Biersack, and Littmark corrections, modified EAM, analytic bond-order approach, and a recently developed machine-learned tabulated Gaussian approximation potential (tabGAP) framework for describing the W-W interaction and plastic deformation mechanisms. Results showed similarities between the recorded load-displacement curves and dislocation densities, for different interatomic potentials and crystal orientations at low and room temperature. However, we observe concrete differences in the early stages of elastic-to-plastic deformation transition, revealing different mechanisms for dislocation nucleation and dynamics during loading, especially at higher temperatures. This is attributed to the particular features of orientation dependence in crystal plasticity mechanisms and, characteristically, the stacking fault and dislocation glide energies information in the interatomic potentials, with tabGAP being the one with the most well-trained results compared to density functional theory calculations and experimental data.

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“…However, if the significant difference is shown between the DFT and experiment data, the experimental data were choosing to fit with. The calibration of MEAM parameters was done using the MEAM parameter calibration tool (MPC) [28][29][30], while dynamic simulations of the potential were performed using LAMMPS, an open source molecular dynamics software developed by Sandia National Laboratories for material modeling [31]. The DFT calculations were performed using QUANTUM ESPRESSO [32].…”

Section: Theory Computational Methods and Potential Parametersmentioning

confidence: 99%

A modified embedded-atom method interatomic potential for bismuth

Zhou

Dickel

Baskes

et al. 2021

Modelling Simul. Mater. Sci. Eng.

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A semi-empirical interatomic potential for the post-transition metal, bismuth, is developed based on the second nearest-neighbor modified embedded-atom method (MEAM). The potential reproduces a range of physical properties, such as the lattice constant, cohesive energy, elastic constants, vacancy formation energy, surface energy, and the melting point of pure bismuth. The calculations are done for the rhombohedral ground state of Bi. The results show good agreement with density functional theory and experimental data. The developed MEAM potential for bismuth is useful for material and mechanical behavior studies of the pure material at different conditions and sets the stage for the development of interatomic potentials for bismuth alloys or other bismuth compounds.

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The MEAM parameter calibration tool: an explicit methodology for hierarchical bridging between ab initio and atomistic scales

Cited by 9 publications

References 37 publications

Mechanical instabilities in the modeling of phase transitions of titanium

Mechanical instabilities in the modeling of phase transitions of titanium

Nanoindentation of tungsten: From interatomic potentials to dislocation plasticity mechanisms

A modified embedded-atom method interatomic potential for bismuth

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