786 Works

Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v002

Brandon Runnels
Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.

A spectral neighbor analysis potential for Cu developed by Xiangguo Li (2019) v000

A spectral neighbor analysis potential for Cu. The potential is trained against diverse and large materials data, including bulk fcc Cu, strained fcc Cu, ab-initio molecular dynamics (AIMD) simulated random structures, melted structures, surfaces, strained melted structures. The potential gives accurate predictions of structural energies, forces, elasticity, lattice parameters, vacancy migration barrier, equation-of-state, phonon, free energies, melting point, and surface energies.

Verification check of thread safety v003

This verification check examines whether a model called in parallel by multiple threads gives the same results as when called sequentially. A number `num_configs` (preset in the code) of configurations is generated each containing a different number of atoms based on a randomly distorted, periodic, face-centered cubic (fcc) structure containing a random distribution of all atoms supported by the model. Configurations used for testing are provided as auxiliary files. The energy and forces for each...

A quadratic spectral neighbor analysis potential for Si developed by Yunxing Zuo v000

A quadratic spectral neighbor analysis potential for Si. The potential is trained against diverse and large materials data, including bulk diamond Si, strained diamond Si, ab-initio molecular dynamics (AIMD) simulated random structures, melted structures, vacancy-containing structures, surfaces. The potential gives accurate predictions of structural energies, forces, elasticity, lattice parameters, vacancy migration energy, equation-of-state, phonon.

A spectral neighbor analysis potential for Ge developed by Yunxing Zuo v000

A spectral neighbor analysis potential for Ge. The potential is trained against diverse and large materials data, including bulk diamond Ge, strained diamond Ge, ab-initio molecular dynamics (AIMD) simulated random structures, melted structures, vacancy-containing structures, surfaces. The potential gives accurate predictions of structural energies, forces, elasticity, lattice parameters, equation-of-state, phonon.

LAMMPS ReaxFF potential for reactions between hydrocarbons and vanadium oxide clusters (C-H-O-V) developed by Chenoweth et al. (2008) v001

LAMMPS ReaxFF potential for C-H-O-V systems ('pair_style reax/c' with potential file ffield.reax.V_O_C_H and additional control and charge equilibration information). The force field parameters were fit to a large quantum mechanics (QM) training set containing over 700 structures and energetics related to bond dissociations, angle and dihedral distortions, and reactions between hydrocarbons and vanadium oxide clusters. In addition, the training set contains charge distributions for small vanadium oxide clusters and the stabilities of condensed-phase systems including...

LAMMPS ReaxFF potential for RDX (C-H-N-O) systems developed by Strachan et al. (2003) v001

LAMMPS ReaxFF potential for RDX (C-H-N-O) systems ('pair_style reax/c' with potential file ffield.reax.rdx and additional control and charge equilibration information). The parameters of the nitramine ReaxFF are based on a large number of ab initio QM calculations. Over 40 reactions and over 1600 equilibrated molecules have been used; they are designed to characterize the atomic interactions under various environments likely and unlikely high energy each atom can encounter. The training set contains bond breaking and...

Morse pair potential shifted to zero energy at cutoff separation v004

Ryan S. Elliott
This Model Driver implements the Morse pair potential. It takes four parameters: (1) the cutoff separation in angstroms, (2) the epsilon parameter in eV, (3) the C parameter in inverse angstroms, and (4) the equilibrium pair separation 'Rzero' in angstroms. The potential is shifted in energy so that it takes a value of zero eV at the cutoff separation.

Verification check of thread safety v004

This verification check examines whether a model called in parallel by multiple threads gives the same results as when called sequentially. A number `num_configs` (preset in the code) of configurations is generated, each containing a different number of atoms based on a randomly distorted, periodic, face-centered cubic (fcc) structure containing a random distribution of all atoms supported by the model. Configurations used for testing are provided as auxiliary files. The energy and forces for each...

Morse potential (shifted) for Ag by Girifalco and Weizer (1959) using a high-accuracy cutoff distance v004

Ryan S. Elliott
This is a Ag 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 Ag by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v004

Ryan S. Elliott
This is a Ag Morse Model Parameterization by Girifalco and Weizer 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. This...

Morse potential (shifted) for Ba by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v004

Ryan S. Elliott
This is a Ba 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....

Morse potential (shifted) for Mo by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v004

Ryan S. Elliott
This is a Mo 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....

Morse potential (shifted) for Cr by Girifalco and Weizer (1959) using a medium-accuracy cutoff distance v004

Ryan S. Elliott
This is a Cr Morse Model Parameterization by Girifalco and Weizer (1959) using a medium-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 W by Girifalco and Weizer (1959) using a high-accuracy cutoff distance v004

Ryan S. Elliott
This is a W 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 K by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v004

Ryan S. Elliott
This is a K 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....

MEAM Potential for the Co-Cr system developed by Choi et al. (2017) v000

Won-Mi Choi, Yongmin Kim, Donghyuk Seol & Byeong-Joo Lee
Interatomic potentials for the Co-Cr binary system has been developed in the framework of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potential describes various fundamental alloy behaviors (structural, elastic and thermodynamic behavior of solution and compound phases), mostly in reasonable agreements with experimental data or first-principles calculations.

MEAM Potential for W developed by Park et al. (2012) v000

Hyoungki Park, Michael Fellinger, Thomas Lenosky, Will Tipton, Dallas Trinkle, Sven P. Rudin, Christopher Woodward, John Wilkins & Richard Hennig
Density-functional theory energies, forces, and elastic constants determine the parametrization of an empirical, modified embedded-atom method potential for tungsten.

MEAM potential for Ni-Ti developed by Ko, Grabowski, and Neugebauer (2015) v000

Won-Seok Ko, Blazej Grabowski & Joerg Neugebauer
Phase transitions in nickel-titanium shape-memory alloys are investigated by means of atomistic simulations. A second nearest-neighbor modified embedded-atom method interatomic potential for the binary nickel-titanium system is determined by improving the unary descriptions of pure nickel and pure titanium, especially regarding the physical properties at finite temperatures. The resulting potential reproduces accurately the hexagonal-close-packed to body-centered-cubic phase transition in Ti and the martensitic B2−B19′ transformation in equiatomic NiTi. Subsequent large-scale molecular-dynamics simulations validate that the...

MEAM Potential for the Cu-Mo system developed by Wang et al. (2020) v000

Jaemin Wang, Sang-Ho Oh & Byeong-Joo Lee
Second-nearest-neighbor modified embedded-atom method (2NN MEAM) interatomic potential for Cu-Mo binary systems has been developed. The Cu-Mo potential can be extended to Pt-Cu-Mo ternary 2NN MEAM potential being combined with already existing Pt-Mo potential and can be utilized for atomistic simulations to design inexpensive and efficient platinum alloy catalysts. The potential reproduces fundamental material properties such as structural and thermodynamic properties of compound and solution phases in reasonable agreement with experimental data.

MEAM Potential for the Fe-N system developed by Lee, Lee and Kim. (2006) v000

Byeong-Joo Lee, Tae-Ho Lee & Sung-Joon Kim
The potential parameters were determined by fitting to the dilute heat of solution and migration energy of nitrogen atoms, the vacancy–nitrogen binding energy and its configuration in body-centered cubic iron, and the enthalpy of formation and lattice parameter of Fe4N. The potential reproduces very well the known physical properties of nitrogen as an interstitial solute element in body- and face-centered cubic iron and of various nitrides. In the original paper (Lee et al., Acta Materialia,...

MEAM Potential for the Ni-W system developed by Shim et al. (2003) v000

Jae-Hyeok Shim, Sung Il Park, Young Whan Cho & Byeong-Joo Lee
A semi-empirical interatomic potential of the Ni–W system is developed using a modified embedded-atom method (MEAM) formalism including second-nearest-neighbor interactions. The cross potential was determined by fitting physical properties of tetragonal Ni4W available in the literature. The MEAM potential was used to predict phase stabilities, lattice constants, and bulk moduli of nonequilibrium and equilibrium phases in the Ni–W system.

MEAM Potential for the Pt-Co system developed by Kim and Lee (2017) v000

Jin-Soo Kim, Donghyuk Seol, Joonho Ji, Hyo-Sun Jang & Byeong-Joo Lee
Interatomic potentials for Pt-Co binary systems has been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potential reproduce various materials properties of alloys (structural, thermodynamic and order-disorder transition temperature) in reasonable agreements with relevant experimental data and other calculations.

MEAM potential for Li-Si alloys developed by Cui et al. (2012) v000

Zhiwei Cui, Feng Gao, Zhihua Cui & Jianmin Qu
A second nearest-neighbor modified embedded atom method (2NN MEAM) interatomic potential for lithium-silicon (Li-Si) alloys developed by using the particle swarm optimization (PSO) method in conjunction with ab initio calculations. This interatomic potential is capable of simulating the transition from disordered to ordered states of Li-Si crystalline structures, an indication of the stability and robustness of the interatomic potential at finite temperature. In the paper (Cui et al., J. Power Sources, 207:150-159, 2012), examples are...

MEAM potential for Ni developed by Wagner (2007) v000

Gregory Wagner
Unpublished MEAM potential for Ni contributed to LAMMPS by Greg Wagner (Sandia) 2007-06-11.

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