144 Works

MEAM Potential for the Ni-Al-Co system developed by Kim, Jung, and Lee, (2015) v000

Young-Kwang Kim, Woo-Sang Jung & Byeong-Joo Lee
Interatomic potentials for the Ni–Co binary and Ni–Al–Co ternary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials describe structural, thermodynamic, deformation and defect properties of solid solution phases or compound phases in reasonable agreements with experiments or first-principles calculations. In the original paper (Kim et al Modelling and Simulation in Materials Science and Engineering, 23(5), 2015), the results demonstrate the transferability of the potentials...

Tersoff-style three-body potential for bcc and fcc Fe developed by Müller, Erhart, and Albe (2007) v003

Tobias Brink, Michael Müller, Paul Erhart & Karsten Albe
Tersoff-style three-body potential for bcc and fcc iron by Müller, Erhart, and Albe.

MEAM potential for Al-U developed by Pascuet and Fernandez (2015) v000

Maria Pascuet & Julián Fernández
Interaction for both pure Al and Al–U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al–U interaction fits various properties of the Al2U, Al3U, and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures...

Tersoff T2 potential for silicon developed by Tersoff (1988) v003

Tobias Brink & Jerry Tersoff
Tersoff's T2 silicon potential (PRB 37, 1988).

MEAM Potential for the Pd-C system developed by Jeong, and Lee (2020) v000

Ga-Un Jeong & Byeong-Joo Lee
The Pd-C binary system's interatomic potential has been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. This potential can reproduce various alloy systems' fundamental properties in reasonable agreement with the experimental data and first-principles calculations.

MEAM Potential for the Ni-Al-Ti system developed by Kim et al. (2017) v000

Young-Kwang Kim, Hong-Kyu Kim, Woo-Sang Jung & Byeong-Joo Lee
Interatomic potentials for the Ni-Al-Ti system has been developed based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) formalism. Atomistic simulations using the Ni-Al-Ti ternary potential validate that the potential can be applied successfully to atomic-scale investigations to clarify the effects of titanium on important materials phenomena (site preference in γ′, γ-γ′ phase transition, and segregation on grain boundaries) in Ni-Al-Ti ternary superalloys.

Tunable Intrinsic Ductility Potential with parameters from Rajan et al. (2016) (Model D) v001

Varun Rajan, Derek Warner & William Curtin
Parameterization D for the Tunable Intrinsic Ductility Potential (TIDP) due to Rajan et al. (2016). This is a family of pair potentials for which the intrinsic ductility can be tuned systematically from Parameterization A (most ductile) to Parameterization F (most brittle). Specifically, the elastic constants and critical energy release rate for Griffith cleavage, GIc, are held constant, while the critical energy release rate for dislocation emission, GIe, can be varied. The potential is applicable to...

MEAM Potential for the Fe-Mn-Si-C system developed by Aslam et al. (2019) v000

Imran Aslam, Michael Baskes, Doyl Dickel, Sara Adibi, Bin Li, Hongjoo Rhee, Mohsen Asle Zaeem & Mark Horstemeyer
The MEAM potential for the Fe, Mn, Si, and C system is developed by employing a hierarchical multiscale modeling paradigm to simulate low-alloy steels. Experimental information alongside first-principles calculations based on Density Functional Theory served as calibration data to develop and upscale the potential. The cohesive energy, lattice parameters, elastic constants, and vacancy and interstitial formation energies are used as target data for calibrating the single element potentials. The heat of formation and elastic constants...

MEAM potential for TiAl alloys developed by Sun et al. (2018) v000

Shoutian Sun, Bala Ramachandran & Collin Wick
Interatomic potentials for pure Ti and Al and binary TiAl were developed utilizing the second nearest neighbor modified embedded-atom method (MEAM) formalism. The potentials were parameterized to reproduce multiple properties spanning bulk solids, solid surfaces, solid/liquid phase changes, and liquid interfacial properties. This parametrization was carried out using a newly developed optimization procedure that combined a fitness function's simple minimization with a genetic algorithm to efficiently span the parameter space. The resulting MEAM potentials gave...

MEAM potential for Pb-Sn developed by Etesami et al. (2018) v000

Seyed-Alireza Etesami, Michael Baskes, Mohamed Laradji & Ebrahim Asadi
A new set of modified embedded-atom method parameters for the Pb-Sn system are presented that describes many 0K and high-temperature properties including melting point, elastic constants, and enthalpy of mixing for solid and liquid Pb-Sn alloys in agreement with experiments.

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 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 the Ti-O system developed by Zhang and Trinkle (2016) v000

Pinchao Zhang & Dallas Trinkle
Ti-O cubic spline potential where O is in the dilute limit. \n\nModeling oxygen interstitials in titanium require a new empirical potential. We optimize potential parameters using a fitting database of first-principle oxygen interstitial energies and forces. A new database optimization algorithm based on Bayesian sampling is applied to obtain an optimal potential for a specific testing set of density functional data. A parallel genetic algorithm minimizes the sum of logistic function evaluations of the testing...

MEAM Potential for the Fe-P system developed by Ko, Kim, and Lee (2012) v000

Won-Seok Ko, Nack J. Kim & Byeong-Joo Lee
The second-nearest-neighbor modified embedded-atom method (2NN MEAM) is employed to reproduce Fe–P binary system describing various physical properties of intermetallic compounds, bcc and liquid alloys, and also the segregation tendency of phosphorus on grain boundaries of bcc iron, in good agreement with experimental information. In the original paper (Ko et al., Journal of Physics: Condensed Matter, 24(22), 2012), the suitability of the present potential and the parameterization process for atomic scale investigations about the effects...

MEAM Potential for the Al-Ni system developed by Silva et al. (2007) v000

Andre Costa e Silva, John Agren, Maria Teresa Clavaguera-Mora, Dejan Djurovic, Tomas Gomez-Acebo, Byeong-Joo Lee, Zi-Kui Liu, Peter Miodownik & Hans Jeurgen Seifert
LAMMPS MEAM Potential for the Al-Ni system developed by Silva et al. (2007) v000

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 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 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 Pd-Co system developed by Jeong et al. (2018) v000

Ga-Un Jeong, Chang Seo Park, Hyeon-Seok Do, Seul-Mi Park & Byeong-Joo Lee
Pd-Co binary system based on the second nearest-neighbor modified embedded-atom method formalism reproduces various fundamental properties of the alloys (the structural, elastic and thermodynamic properties of compound and solution phases, and order-disorder transition temperature) in reasonable agreements with experimental data, first-principles calculations and CALPHAD assessments.

MEAM Potential for the Fe-H system developed by Lee and Jang (2007) v000

Byeong-Joo Lee & Je-Wook Jang
A modified embedded-atom method (MEAM) interatomic potential for the Fe–H binary system has been developed using previously developed MEAM potentials of Fe and H. The potential parameters were determined by fitting to experimental data on the dilute heat of solution of hydrogen in body-centered cubic (bcc) and face-centered cubic (fcc) Fe, the vacancy–hydrogen binding energy in bcc Fe, and to a first-principles calculation for the lattice parameter and bulk modulus of a hypothetical NaCl-type FeH....

MEAM Potential for the Pt-Al 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-Al binary system 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 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 Si-C developed by Wagner (2007) v000

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

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.

MEAM Potential for the Cu-Mo system developed by Wang, Oh, and Lee (2020) v000

Jaemin Wang, Sang-Ho Oh & Byeong-Joo Lee
Second-nearest-neighbor modified embedded-atom method (2NN MEAM) interatomic potentials for Cu-Mo binary system has been developed. The potentias reproduces fundamental material properties such as structural and thermodynamic properties of compound and solution phases in reasonable agreement with experimental data.

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