738 Works

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for V developed by Han et al. (2003) v000

Finnis-Sinclair potential for V developed by Han et al. (2003) in EAM form. In order to provide the input information required to fit a vanadium potential appropriate for radiation damage studies, we perform a series of first-principles calculations on six different interstitial geometries and vacancies. These calculations identify the 〈111〉dumbbell as the most stable interstitial with a formation energy of approximately 3.1 eV, at variance with predictions based upon existing potentials. Our potential is of...

EAM potential (LAMMPS cubic hermite tabulation) for the Al-Mg system developed by Liu and Adams (1998) v000

EAM potential for the Al-Mg system developed by Liu and Adams (1998) using the force-matching method. The potential is designed to study segregation of Mg to grain boundaries in Al.

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Fe developed by Marinica (2007) v000

Finnis-Sinclair potential for Fe developed by Marinica (2007) in EAM format. According to the developer Mihai-Cosmin Marinica (as reported by the NIST IPRP), the potential was developed in 2007 and was fitted to a database point defects. The potential was tested in the two publications cited below. Someone using this potential should cite these papers.

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Na developed by Nichol and Ackland (2016) v000

Finnis-Sinclair potential for Na developed by Nichol and Ackland (2016) stored in EAM format. According to the NIST IPRP, the developer Graeme Ackland stated that lattice parameters, elastic constants and cohesive energies were used in the fitting process. The bcc crystal structure should be stable and produce a melting temperature of 370 K.

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Rb developed by Nichol and Ackland (2016), version 2 refitted for better elastic constants v000

Finnis-Sinclair potential for Rb developed by Nichol and Ackland (2016) fitted precisely to cohesive and vacancy energies, elastic moduli, the lattice parameter, and crystal stability. Remarkably good agreement with the experimental melting temperature is obtained by simulating the equilibration of solid and liquid samples in thermal contact at ambient pressure. No forces or finite-temperature properties are included in the fit, so this demonstrates a surprisingly high level of intrinsic transferability in this simple potential. Currently,...

EAM potential (LAMMPS cubic hermite tabulation) for Cu developed by Zhou, Wadley and Johnson (2001) v000

An EAM potential for Cu developed by Zhou, Wadley and Johnson (2001). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below. A retabulation of the parameters performed by Lucas Hale (NIST) is available in OpenKIM, see https://openkim.org/cite/MO_759493141826_000

EAM potential (LAMMPS cubic hermite tabulation) for the Cu-Ta system developed by Zhou, Wadley and Johnson (2001) v000

An EAM potential for the Cu-Ta system developed by Zhou, Wadley and Johnson (2001). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below. A retabulation of the parameters performed by Lucas Hale (NIST) is available in OpenKIM, see https://openkim.org/cite/MO_950828638160_000

EAM potential (LAMMPS cubic hermite tabulation) for the Cu-Ag system developed by Williams et al. (2006) v000

Yuri Mishin
A new embedded-atom method (EAM) potential has been constructed for Ag by fitting to experimental and first-principles data. The potential accurately reproduces the lattice parameter, cohesive energy, elastic constants, phonon frequencies, thermal expansion, lattice-defect energies, as well as energies of alternate structures of Ag. Combining this potential with an existing EAM potential for Cu, a binary potential set for the Cu–Ag system has been constructed by fitting the cross-interaction function to first-principles energies of imaginary...

EAM potential (LAMMPS cubic hermite tabulation) for Fe developed by Mendelev et al. (2003) v000

Ronald E. Miller
This is the deprecated version of Fe_2.eam.fs on the NIST site, as of March 9, 2009. The updated version of the potential is in OpenKIM, https://openkim.org/cite/MO_769582363439_004m the developer's comments:

Verification check of dimer C1 continuity v002

Determines whether a model has a continuous energy and first gcderivative, i.e. belongs to the C^1 continuity class, for all possible dimers. For a model supporting N species, there are N + N!/(2(N-2)!) dimers for all possible species combinations. For each dimer, the equilibrium separation and cutoff are determined. The continuity across the cutoff is assessed. Then an analysis is performed to detect any discontinuities from half the equilibrium distance to the cutoff. Although the...

Verification check of invariance with respect to the inversion operation (inversion symmetry) v001

Check whether a model is invariant with respect to the inversion operation where each atom is moved along a straight line through the inversion center to a point of equal distance on the other side. This is satisfied for all inversion centers if the model is invariant to rigid-body translation, and has inversion symmetry about the origin. Invariance symmetry is expected from the properties of the quantum mechanics Hamiltonian operator. It should be true for...

Verifiication check of invariance with respect to rigid-body motion (objectivity) v001

Check whether a model is invariant with respect to rigid-body motion (translation and rotation) as required by objectivity (material frame-indifference). This is expected to be true for any model that does not depend on an external field. The check is performed for a randomly distorted non-periodic body-centered cubic (BCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. The...

EAM potential (LAMMPS cubic hermite tabulation) for Al developed by Zhou, Johnson and Wadley (2004) v005

An EAM potential for Al developed by Zhou, Johnson and Wadley (2004). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below.

EAM potential (LAMMPS cubic hermite tabulation) for the Al-Co system developed by Pun, Yamakov and Mishin (2013) v000

EAM potential for the Al-Co system developed by Pun, Yamakov and Mishin (2013).

Elastic constants for cubic crystals at zero temperature and pressure v004

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

Stillinger-Weber potential for brittle Si combining the modifications of Balamane et al. (1992) and Hauch et al. (1999) v002

Min Shi
This is a Stillinger-Weber (SW) paramaterization for Si with the combined modifications of Balamane et al. (1992) and Hauch et al. (1999). Balamane et al. rescaled the epsilon value from 2.1682 eV to 2.315 eV to obtain the the experimental cohesive energy, E_coh = 4. 63 eV. Hauch et al (1999) doubled the original lambda value from 21.0 to 42.0 to obtain brittle behavior.

Stillinger-Weber potential for the Ga-N system developed by Bere and Serra (2006) v000

Stillinger-Weber (SW) potential for the Ga-N system developed by Bere and Serra (2006). This model corresponds to GaN.sw distributed with the LAMMPS package. Note however that the parameter file format is different.

Stillinger-Weber potential for Si optimized for silicene developed by Zhang et al. (2014); Parameterization 'Optimized SW2' v004

Amit K Singh
This is a Stillinger-Weber (SW) paramaterization for Si optimized the reproduce properties of silicene (2D monolayer Si) developed by Zhang et al. (2014). The authors provide two parameter sets in the paper. This parameterization corresponds to the parameter set referred to as 'Optimized SW2'.

EAM potential (LAMMPS cubic hermite tabulation) for Al for shock compression at room and higher temperatures developed by Winey, Kubota and Gupta (2010) v005

Jonathan A Zimmerman
EAM potential developed by Winey, Kubota and Gupta (Modelling Simul. Mater. Sci. Eng. v 17, 055004, 2009; MSMSE, v 18, 029801, 2010) for shock compression of aluminum at room and somewhat higher temperatures.

EAM potential (LAMMPS cubic hermite tabulation) for Pb developed by Zhou, Johnson and Wadley (2004) v005

An EAM potential for Pb developed by Zhou, Johnson and Wadley (2004). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below.

Morse potential (shifted) for K by Girifalco and Weizer (1959) using a high-accuracy cutoff distance v002

Ryan S. Elliott
This is a K Morse Model Parameterization by Girifalco and Weizer (1959) using a high-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals....

Morse potential (shifted) for Ni by Girifalco and Weizer (1959) using a high-accuracy cutoff distance v002

Ryan S. Elliott
This is a Ni Morse Model Parameterization by Girifalco and Weizer (1959) using a high-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals....

Morse potential (shifted) for Sr by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v002

Ryan S. Elliott
This is a Sr Morse Model Parameterization by Girifalco and Weizer (1959) using a low-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals....

EAM potential (LAMMPS cubic hermite tabulation) for Ni (Universal6) developed by Adams, Foiles and Wolfer (1989) v000

EAM potential for Ni of Adams, Foiles and Wolfer (1989). The description in the parameter file header refers to this as the "universal 4" Ni functions, but the parameter file name is "u6". The potential is therefore identified as the "universal 6" form here in agreement with the file name.

EAM potential (LAMMPS cubic hermite tabulation) for Zr developed by Zhou, Johnson, and Wadley (2004); NIST retabulation v000

An EAM potential for Zr developed by Zhou, Johnson, and Wadley (2004). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below. The parameters in this model were generated by Lucas Hale (NIST) to address spurious fluctuations in the tabulated functions in the original potential.

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