An analytic MEAM model for all BCC transition metals

Zhang, Bangwei; Ouyang, Yifang; Liao, Shuzhi; Jin, Zhanpeng

doi:10.1016/s0921-4526(98)01156-9

Cited by 114 publications

(28 citation statements)

References 24 publications

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“…Although the interatomic interactions are difficult to describe for the body centred cubic metals Nb and Cr (Baskes et al 1989;Adams and Foiles 1990;Alberts 1990;Fawcett 1988), these elements seem favourable for the simulation of the C15 Laves phase because of the rather simple electronic (Chu et al 1995c;Ormeci et al 1996) and spatially close-packed structure of NbCr 2 . Here, one has to emphasize again that we match potentials for the Laves phase and not for the elemental (Yifang et al 1996;Bangwei et al 1999) metals. Thus we do not claim that the generated potentials-especially those for the Cr interactions-are transferable to them.…”

Section: The Friauf-laves Phasesmentioning

confidence: 99%

Interatomic potentials and the simulation of fracture: C15 NbCr2

2006

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The discrete nature of solids and the interatomic interactions strongly influence crack propagation. Lattice trapping results in stable cracks above and below the critical Griffith load. Local atomic arrangements near the crack front define fracture behaviour. The analysis of these processes on an atomic scale helps to understand principle mechanisms and their consequences, which also have to be incorporated in more coarse-grained descriptions to get reliable results. Largescale molecular dynamics simulations of fracture on the atomic level can supply information not accessible to experiment. But to simulate a specific material reasonable effective interatomic potentials are needed. In this paper, we report on the fitting and validation of potentials specifically generated for the fracture of C15 NbCr2. Results are compared to those derived with potentials for the elements from the literature. The comparison indicates that interactions fitted to elemental metals are not sufficient to determine alloy properties

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Section: The Friauf-laves Phasesmentioning

confidence: 99%

Interatomic potentials and the simulation of fracture: C15 NbCr2

2006

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“…[4][5][6][7][8][9][10][11][12][13][14][15] Analytic potentials are typically fit to experimental data for a small number of properties. These potentials reproduce the fit data with high accuracy but they often have limited transferability and can produce inaccurate forces for molecular-dynamics ͑MD͒ simulations.…”

Section: Introductionmentioning

confidence: 99%

Force-matched embedded-atom method potential for niobium

2010

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Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential development. Optimization of the potential parameters to a well-converged set of density-functional theory ͑DFT͒ forces, energies, and stresses produces a reliable and transferable potential for moleculardynamics simulations. The potential accurately describes properties related to the fitting data and also produces excellent results for quantities outside the fitting range. Structural and elastic properties, defect energetics, and thermal behavior compare well with DFT results and experimental data, e.g., DFT surface energies are reproduced with less than 4% error, generalized stacking-fault energies differ from DFT values by less than 15%, and the melting temperature is within 2% of the experimental value.

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“…Figure 7. For more anisotropic configurations, such as BCC (Body-Centered-Cubic) or HCP (Hexagonal-Closed-Packed),ρ α must be varied for different directions, which lead to the Modified-EAM (Bangwei et al, 1999;Baskes, 1992;Zhang et al, 2006). 5 For convenience we omit the index "A" at the parameters ρ (e) , β, φ (e) , γ and R.T h e s a m e parametrizations hold for another pure substance "B".…”

Section: Brief Survey Of Johnson's Analytical Embedded-atom Methodsmentioning

confidence: 99%