Extended Finnis–Sinclair potential for bcc and fcc metals and alloys

Dai, X. D.; Kong, Yi; Li, J H; Liu, B X

doi:10.1088/0953-8984/18/19/008

Cited by 137 publications

(144 citation statements)

References 41 publications

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“…Most of the Ta potential models in the literature based on either EAM or FS parametrization schemes [17][18][19][20][21][22] were not specifically developed for high-pressure/high-temperature applications. As a result, high-pressure properties are reproduced with various degrees of success.…”

Section: Potential Developmentmentioning

confidence: 99%

“…Employing the EAM models' EOS, we evaluated the P-T Hugoniot curve by solving the Rankine-Hugoniot equation, (21) treating the thermal pressure within the quasiharmonic approximation and ignoring directional anisotropy. Calculating the Hugoniot this way gives results that agree well with NEMD simulations in the OD region, indicating that the MieGrüneisen (M-G) formalism works well for this system for pressures below 200 GPa, and that plasticity and material inhomogeneities play no significant role in shock temperatures.…”

Section: B Hugoniot Temperaturesmentioning

confidence: 99%

“…They include the embedded atom method (EAM), 17,18 Finnis-Sinclair (FS), [19][20][21][22] modified embedded atom method (MEAM), 23 angular-dependent potential (ADP) 24 and model generalized pseudopotential theory (MGPT) potentials, 25 among others. Of these, the MGPT potential provides the most accurate description of Ta over a wider pressure-temperature range.…”

Section: Introductionmentioning

confidence: 99%

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Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations

et al. 2013

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We report on large-scale nonequilibrium molecular dynamics simulations of shock wave compression in tantalum single crystals. Two new embedded atom method interatomic potentials of Ta have been developed and optimized by fitting to experimental and density functional theory data. The potentials reproduce the isothermal equation of state of Ta up to 300 GPa. We examined the nature of the plastic deformation and elastic limits as functions of crystal orientation. Shock waves along (100), (110), and (111) exhibit elastic-plastic two-wave structures. Plastic deformation in shock compression along (110) is due primarily to the formation of twins that nucleate at the shock front. The strain-rate dependence of the flow stress is found to be orientation dependent, with (110) shocks exhibiting the weaker dependence. Premelting at a temperature much below that of thermodynamic melting at the shock front is observed in all three directions for shock pressures above about 180 GPa.

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Section: Potential Developmentmentioning

confidence: 99%

Section: B Hugoniot Temperaturesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations

et al. 2013

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“…MD simulations were carried out using LAMMPS [6] with the Extended Finnis-Sinclair (EFS) potential [7]. The monocrystal tantalum domain was a cube with a spherical void at the center.…”

Section: Methodsmentioning

confidence: 99%

Growth and collapse of nanovoids in tantalum monocrystals loaded at high strain rate

Tang¹,

Bringa²,

Remington³

et al. 2012

AIP Conference Proceedings

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Abstract. Shock-induced spall in ductile metals is known to occur by the sequence of nucleation, growth and coalescence of voids, even in high purity monocrystals. However, the atomistic mechanisms involved are still not completely understood. The growth and collapse of nanoscale voids in tantalum are investigated under different stress states and strain rates by molecular dynamics (MD) simulations. Three principal mechanisms of deformation are identified and quantitatively evaluated: shear loop emission, prismatic loop formation, and twinning. Dislocation shear loops expand as expected from a crystallographic analysis, and their extremities remain attached to the void surface in tension (if there is no dislocation reaction or cross slip), but can detach in compression and form prismatic loops due to cross slip and reactions. Prismatic loops that detach from the void are also formed by reaction of multiple shear loops sharing the same <111> slip direction during hydrostatic loading. Nanotwins form preferably upon both uniaxial and hydrostatic tensile stress. The void-size effect on plasticity is studied via MD simulations and is modeled based on the shear loop emission mechanism. The stresses required for generation of a free surface step, dislocation and bow are calculated by continuum dislocation theory. The predictions agree well with MD simulation results.

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“…At each thermodynamic state, the system is first equilibrated for 1 ns, and the physical quantities of interest were then accumulated for a time span of 5 ns, with a time step of 1 fs. In our MD simulations for Ta, the extended Finnis-Sinclair (EFS) potential proposed by Dai et al was employed, 26 which has been suggested to be a reliable potential for simulating melting curves and transport and structural properties of refractory metals. 10,11,27 The n-body Sutton-Chen EAM (Q-SC) potential was used to describe the interparticle interactions of late transition metals Fe, Ni, and Fe 0.9 Ni 0.1 alloy, 28 the mixing rule is used to get the mixing parameters between Fe and Ni.…”

confidence: 99%

Entropy and transport properties of liquid metals along the melting curve

et al. 2017

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Molecular dynamics simulations are performed for several monatomic metals and Fe0.9Ni0.1 metallic alloy to study the transport properties and entropy of liquids along melting curve. Our results show that the self-diffusion coefficients and viscosity of liquids increase with increasing pressure along the melting curves. Analysis suggests that, at high pressure conditions, the pair correlation entropy S2 of liquids along melting curve is bout −3.71kB, independent of the pressure and variety of liquids, which indicates that there is no obvious change in liquid structure along the melting curve. The Rosenfeld entropy-scaling laws with S2 = −3.71kB and the special values of scaling parameters can give reasonable estimates for the self-diffusion coefficients and viscosity of liquid metals along melting curves. The effect of pressure on transport coefficients can be quantified through its corresponding effect on the melting temperature and number density, and this result is in consistent with the Andrade’s model. In addition, the variation of S2 provides a useful, experimentally accessible, structure-based criterion for freezing of liquid metals.

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Extended Finnis–Sinclair potential for bcc and fcc metals and alloys

Cited by 137 publications

References 41 publications

Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations

Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations

Growth and collapse of nanovoids in tantalum monocrystals loaded at high strain rate

Entropy and transport properties of liquid metals along the melting curve

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