Semi-Empirical Potential Methods for Atomistic Simulations of Metals and Their Construction Procedures

Kim, Seong‐Gon; Horstemeyer, M.F.; Baskes, M. I.; Rais‐Rohani, Masoud; Kim, Sungho; Jelinek, Bohumir; Houze, Jeffery; Moitra, Amitava; Liyanage, Laalitha

doi:10.1115/1.3183784

Cited by 20 publications

(24 citation statements)

References 73 publications

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“…electron configuration of [Ar]3d 3 4s 2 for BCC vanadium), resulting in directional bonding, which disagrees with the premise of an isotropic electron cloud in EAM theory. Finnis and Sinclair (95) extended the EAM potential to be more flexible by allowing the atomic density to be environment-dependent (96):…”

Section: Finnis-sinclair Potentialmentioning

confidence: 99%

Atomic collision cascades on void evolution in vanadium

Hao

et al. 2012

Radiation Effects and Defects in Solids

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Molecular dynamics simulations were performed to study void evolution subject to unidirectional selfbombardment and radiation-induced variation of mechanical properties in single crystalline vanadium. 3D simulation cells of perfect body-centered cubic (BCC) vanadium, as well as those with one, two, four, and six voids, were investigated. For the no void case, the maximum number of defects, maximum volumetric swelling, and the number of defects left in bulk after a sufficiently long recovery period increased with higher primary recoil energy. For the cases containing voids, a primary recoil energy was carefully assigned to an atom so as to initiate a dense collision spike in the voids center, where some self-interstitial atoms gained kinetic energy by secondary replacement collision sequence traveling along the 111 direction. It is found that the larger or the greater the number of voids contained initially in the box, the larger the normalized void volume, and the smaller the volumetric swelling after sufficient recovery of systems. In the single void case, the void became elongated along the bombarding direction; in the multiple void cases, the voids coalesced only when the intervoid ligament distance was short. After sufficient relaxation of the irradiated specimen, a hydrostatic tension was exerted on the box, where the voids were treated as dislocation sources. It is shown that with higher primary recoil energy, the yield stress dropped in cases with smaller or fewer voids but rose in those with larger or greater number of voids. This radiation-induced softening to hardening transition with increasing dislocation density can be attributed to the combined effects of the defect-induced dislocation nucleation and the resistance of defects to dislocation motion. Moreover, as the primary recoil energy increased, the ductility of vanadium in the no void case decreased, but was only slightly changed in the cases containing void.

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Section: Finnis-sinclair Potentialmentioning

confidence: 99%

Atomic collision cascades on void evolution in vanadium

Hao

et al. 2012

Radiation Effects and Defects in Solids

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“…The partial electron densities can be combined in different ways to give the total background electron density at site i ( q i ). Here, we adopt one of the most widely used forms [5,26,56], which is given by…”

Section: Embedding Energy Functionmentioning

confidence: 99%

“…The pair interaction for like atoms of element type s can be calculated using a 1NN [16] or second nearest-neighbor [17,27] formalism. In this work, the former is used [5,26] and is given by…”

Section: Embedding Energy Functionmentioning

confidence: 99%

“…The unique feature of the MEAM formalism is its ability to reproduce the physical properties of a large number of face-centered cubic [19,21], body-centered cubic [18,22], hexagonal close-packed [23,24], and diamond cubic [25] crystal structures in unary, binary, ternary, and higher-order [26] metal systems with the same semiempirical formalism. MEAM is also both reliable and transferable in the sense that it accurately reproduces the physical properties of the element or alloy (reliability) and performs reasonably well under circumstances other than the ones used for its parameterization [5].…”

Section: Introductionmentioning

confidence: 99%

“…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%

See 2 more Smart Citations

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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Atomistic Modeling Methods

Horstemeyer¹

2012

Integrated Computational Materials Engineering (ICME) for Metals

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Semi-Empirical Potential Methods for Atomistic Simulations of Metals and Their Construction Procedures

Cited by 20 publications

References 73 publications

Atomic collision cascades on void evolution in vanadium

Atomic collision cascades on void evolution in vanadium

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

Atomistic Modeling Methods

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