Fitting empirical potentials: Challenges and methodologies

Martinez, Jhonattan G.; Yılmaz, Dündar E.; Liang, Tao; Sinnott, Susan B.; Phillpot, Simon R.

doi:10.1016/j.cossms.2013.09.001

Cited by 48 publications

(32 citation statements)

References 25 publications

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“…Besides the cohesive, surface and stacking fault energies, the elastic constants of the FCC phase were also included in the fitting. The fitting procedure was carried out using the methodology of Potential Optimization Software for Materials (POSMat) [19] using a Simplex algorithm [20].…”

Section: Parameterization Of Nimentioning

confidence: 99%

Charge optimized many-body (COMB) potential for dynamical simulation of Ni–Al phases

Kumar

Chernatynskiy

Liang³

et al. 2015

J. Phys.: Condens. Matter

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An interatomic potential for the Ni-Al system is presented within the third-generation charge optimized many-body (COMB3) formalism. The potential has been optimized for Ni3Al, or the γ' phase in Ni-based superalloys. The formation energies predicted for other Ni-Al phases are in reasonable agreement with first-principles results. The potential further predicts good mechanical properties for Ni3Al, which includes the values of the complex stacking fault (CSF) and the anti-phase boundary (APB) energies for the (1 1 1) and (1 0 0) planes. It is also used to investigate dislocation propagation across the Ni3Al (1 1 0)-Ni (1 1 0) interface, and the results are consistent with simulation results reported in the literature. The potential is further used in combination with a recent COMB3 potential for Al2O3 to investigate the Ni3Al (1 1 1)-Al2O3 (0 0 01) interface, which has not been modeled previously at the classical atomistic level due to the lack of a reactive potential to describe both Ni3Al and Al2O3 as well as interactions between them. The calculated work of adhesion for this interface is predicted to be 1.85 J m(-2), which is in agreement with available experimental data. The predicted interlayer distance is further consistent with the available first-principles results for Ni (1 1 1)-Al2O3 (0 0 0 1).

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Section: Parameterization Of Nimentioning

confidence: 99%

Charge optimized many-body (COMB) potential for dynamical simulation of Ni–Al phases

Kumar

Chernatynskiy

Liang³

et al. 2015

J. Phys.: Condens. Matter

Self Cite

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“…However, given the reductionist nature of the present model, we do not consider that orientation. In addition, the challenges to constructing adequate force fields for solid/liquid interfaces used in the MD studies [52], and the assignments of orientations based on SERS spectra [53,54], may not be completely definitive as to proving that the flat orientation is preferred. Furthermore, the investigation of Kovacevic et al using the dispersion corrected function PBE + D showed that the zero tilt (i.e., normal orientation as closest to what we have simulated herein) system for imidazole was the lowest energy case on Cu(111) [55].…”

Section: Methodsmentioning

confidence: 99%

Interaction of Model Inhibitor Compounds with Minimalist Cluster Representations of Hydroxyl Terminated Metal Oxide Surfaces

Taylor¹,

Kurapati

Mondal³

2018

Metals

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Abstract:The computational modeling of corrosion inhibitors at the level of molecular interactions has been pursued for decades, and recent developments are allowing increasingly realistic models to be developed for inhibitor-inhibitor, inhibitor-solvent and inhibitor-metal interactions. At the same time, there remains a need for simplistic models to be used for the purpose of screening molecules for proposed inhibitor performance. Herein, we apply a reductionist model for metal surfaces consisting of a metal cation with hydroxide ligands and use quantum chemical modeling to approximate the free energy of adsorption for several imidazoline class candidate corrosion inhibitors. The approximation is made using the binding energy and the partition coefficient. As in some previous work, we consider different methods for incorporating solvent and reference systems for the partition coefficient. We compare the findings from this short study with some previous theoretical work on similar systems. The binding energies for the inhibitors to the metal hydroxide clusters are found to be intermediate to the binding energies calculated in other work for bare metal vs. metal oxide surfaces. The method is applied to copper, iron, aluminum and nickel metal systems.

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“…A number of different formulations are often used and various techniques can be applied for developing these potentials, but understanding the uncertainty that enters into molecular dynamics simulations requires a firm understanding of the relationship between the interatomic potential, the responses included in the training set, and the properties computed in atomistic simulations. In fact, there is an increasing amount of interatomic potential research in the community with regards to cataloging interatomic potentials, tests, and properties [1][2][3][4], optimization techniques for high-dimensional spaces [5][6][7], and understanding the change (or uncertainty) in properties over multiple potentials [8][9][10], all of which are aimed at bringing further understanding to the material constitutive model (i.e., interatomic potentials) that drives atomistic simulations.…”

Section: Introductionmentioning

confidence: 99%

Quantifying Parameter Sensitivity and Uncertainty for Interatomic Potential Design: Application to Saturated Hydrocarbons

Tschopp

Rinderspacher

Nouranian

et al. 2017

ASCE-ASME Journal of Risk and Uncertainty in Engineering Systems, Part B: Mechanical Engineering

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The research objective herein is to understand the relationships between the interatomic potential parameters and properties used in the training and validation of potentials, specifically using a recently developed modified embedded-atom method (MEAM) potential for saturated hydrocarbons (C–H system). This potential was parameterized to a training set that included bond distances, bond angles, and atomization energies at 0 K of a series of alkane structures from methane to n-octane. In this work, the parameters of the MEAM potential were explored through a fractional factorial design and a Latin hypercube design to better understand how individual MEAM parameters affected several properties of molecules (energy, bond distances, bond angles, and dihedral angles) and also to quantify the relationship/correlation between various molecules in terms of these properties. The generalized methodology presented shows quantitative approaches that can be used in selecting the appropriate parameters for the interatomic potential, selecting the bounds for these parameters (for constrained optimization), selecting the responses for the training set, selecting the weights for various responses in the objective function, and setting up the single/multi-objective optimization process itself. The significance of the approach applied in this study is not only the application to the C–H system but that the broader framework can also be easily applied to any number of systems to understand the significance of parameters, their relationships to properties, and the subsequent steps for designing interatomic potentials under uncertainty.

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Fitting empirical potentials: Challenges and methodologies

Cited by 48 publications

References 25 publications

Charge optimized many-body (COMB) potential for dynamical simulation of Ni–Al phases

Charge optimized many-body (COMB) potential for dynamical simulation of Ni–Al phases

Interaction of Model Inhibitor Compounds with Minimalist Cluster Representations of Hydroxyl Terminated Metal Oxide Surfaces

Quantifying Parameter Sensitivity and Uncertainty for Interatomic Potential Design: Application to Saturated Hydrocarbons

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