Journal articles: 'Embedded atom potentials'

1

Doyama, Masao, and Y. Kogure. "Embedded atom potentials in fcc metals." Radiation Effects and Defects in Solids 142, no. 1-4 (June 1997): 107–14. http://dx.doi.org/10.1080/10420159708211600.

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2

Hoover, Wm G., and Siegfried Hess. "Anisotropic plasticity with embedded-atom potentials." Physica A: Statistical Mechanics and its Applications 267, no. 1-2 (May 1999): 98–110. http://dx.doi.org/10.1016/s0378-4371(98)00671-2.

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3

Belashchenko, D. K. "Embedded atom method potentials for alkali metals." Inorganic Materials 48, no. 1 (December 23, 2011): 79–86. http://dx.doi.org/10.1134/s0020168512010037.

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4

Baskes, M. I., and R. A. Johnson. "Modified embedded atom potentials for HCP metals." Modelling and Simulation in Materials Science and Engineering 2, no. 1 (January 1, 1994): 147–63. http://dx.doi.org/10.1088/0965-0393/2/1/011.

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5

Pasianot, R., and E. J. Savino. "Embedded-atom-method interatomic potentials for hcp metals." Physical Review B 45, no. 22 (June 1, 1992): 12704–10. http://dx.doi.org/10.1103/physrevb.45.12704.

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6

Yuan, Xiao-Jian, Nan-Xian Chen, Jiang Shen, and Wangyu Hu. "Embedded-atom-method interatomic potentials from lattice inversion." Journal of Physics: Condensed Matter 22, no. 37 (August 31, 2010): 375503. http://dx.doi.org/10.1088/0953-8984/22/37/375503.

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7

Horstemeyer, M. F., M. I. Baskes, and S. J. Plimpton. "Computational nanoscale plasticity simulations using embedded atom potentials." Theoretical and Applied Fracture Mechanics 37, no. 1-3 (December 2001): 49–98. http://dx.doi.org/10.1016/s0167-8442(01)00090-8.

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8

Doyama, Masao, and Y. Kogure. "Embedded atom potentials in fcc and bcc metals." Computational Materials Science 14, no. 1-4 (February 1999): 80–83. http://dx.doi.org/10.1016/s0927-0256(98)00076-7.

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9

Hu, Wangyu, Bangwei Zhang, Baiyun Huang, Fei Gao, and David J. Bacon. "Analytic modified embedded atom potentials for HCP metals." Journal of Physics: Condensed Matter 13, no. 6 (January 25, 2001): 1193–213. http://dx.doi.org/10.1088/0953-8984/13/6/302.

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10

BILIĆ, A., B. V. KING, and D. J. O'CONNOR. "EMBEDDED ATOM METHOD STUDY OF SURFACE ALLOYING OF Al ON Pd(001)." Surface Review and Letters 06, no. 03n04 (June 1999): 399–404. http://dx.doi.org/10.1142/s0218625x99000408.

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We have simulated the structure and energetics of thin films created by the deposition of Al onto Pd (001). The study has been carried out within the semiempirical embedded atom method (EAM), utilizing a Pd–Al potential from the literature and two other alloy potentials generated from elemental potentials. Only one of the potentials reproduces the experimentally observed reconstruction. Problems with the construction and validity of the alloy potentials are highlighted.

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11

Vailhé, C., and D. Farkas. "Shear faults and dislocation core structures in B2 CoAl." Journal of Materials Research 12, no. 10 (October 1997): 2559–70. http://dx.doi.org/10.1557/jmr.1997.0340.

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Interatomic potentials of the embedded atom and embedded defect type were derived for the Co–Al system by empirical fitting to the properties of the B2 CoAl phase. The embedded atom potentials reproduced most of the properties needed, except that, in using this method, the elastic constants cannot be fitted exactly because CoAl has a negative Cauchy pressure. In order to overcome this limitation and fit the elastic constants correctly, angular forces were added using the embedded defect technique. The effects of angular forces to the embedded atom potentials were seen in the elastic constants, particularly C44. Planar fault energies changed up to 30% in the {110} and {112} γ surfaces and the vacancy formation energies were also very sensitive to the non-central forces. Dislocation core structures and Peierls stress values were computed for the 〈100〉 and 〈111〉 dislocations without angular forces. As a general result, the dislocations with a planar core moved for critical stress values below 250 MPa in contrast with the nonplanar cores for which the critical stress values were above 1500 MPa. The easiest dislocations to move were the 1/2〈111〉 edge superpartials, and the overall preferred slip plane was {110}. These results were compared with experimental observations in CoAl and previously simulated dislocations in NiAl.

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12

VANDONI, G., C. FÉLIX, R. MONOT, J. BUTTET, C. MASSOBRIO, and W. HARBICH. "DEPOSITION OF MASS-SELECTED Ag7 ON Pd(100): FRAGMENTATION AND IMPLANTATION." Surface Review and Letters 03, no. 01 (February 1996): 949–54. http://dx.doi.org/10.1142/s0218625x96001704.

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Mass-selected silver-cluster ions [Formula: see text] with an incident energy of 2.86 eV/atom and of 13.6 eV/atom are directed on a well-prepared Pd(100) surface, which is probed with thermal-energy atom (helium) scattering (TEAS), before, during, and after the deposition, yielding information on the collision process. We find that part of the cluster atoms are implanted into the surface layer, the fraction depending on the impact energy. Considerable fragmentation is present at both impact energies. Molecular dynamics calculations based on embedded atom method (EAM) potentials are used to model the collision process. These calculations confirm qualitatively the experimental results.

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13

Liu, Chun-Li, and S. J. Plimpton. "Molecular dynamics simulations of grain boundary diffusion in Al using embedded atom method potentials." Journal of Materials Research 10, no. 7 (July 1995): 1589–92. http://dx.doi.org/10.1557/jmr.1995.1589.

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Molecular dynamics (MD) simulations of diffusion in a Σ5(310) [001] Al tilt grain boundary were performed using for the first time three different potentials based on the embedded atom method (EAM). The EAM potentials that produce more accurate melting temperatures also yield activation energies in better agreement with experimental data. Compared to pair potentials, the EAM potentials also give more accurate results.

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14

Smith, David. "The derivation of the rotational potential function from atom–atom potentials. III. Borohydride compounds." Canadian Journal of Chemistry 66, no. 4 (April 1, 1988): 791–93. http://dx.doi.org/10.1139/v88-137.

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The rotational potential functions for the borohydride ion embedded in potassium and rubidium halides are derived from atom–atom potentials of the Buckingham (exp-6) type. The librational frequencies computed from the potential functions are in good agreement with the observed frequencies. The potential functions for rubidium and potassium borohydrides derived from the atom–atom potentials yield librational frequencies that are about 10% higher than the observed values. Since the entropy of transition for potassium and rubidium borohydrides is less than expected, there is a possibility that there is some ordering of the borohydride ions above the transition temperature. An experimental method is presented for studying the ordering of the borohydride ions based on the difference in the ground level degeneracy of a tetrahedral ion in ordered and disordered states.

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15

Baskes, M. I., J. S. Nelson, and A. F. Wright. "Semiempirical modified embedded-atom potentials for silicon and germanium." Physical Review B 40, no. 9 (September 15, 1989): 6085–100. http://dx.doi.org/10.1103/physrevb.40.6085.

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16

Belashchenko, D. K. "Embedded atom method potentials for liquid copper and silver." Inorganic Materials 48, no. 9 (August 15, 2012): 940–47. http://dx.doi.org/10.1134/s002016851209004x.

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17

Brenner, Donald W. "Relationship between the embedded-atom method and Tersoff potentials." Physical Review Letters 63, no. 9 (August 28, 1989): 1022. http://dx.doi.org/10.1103/physrevlett.63.1022.

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18

Mitev, P., G. A. Evangelakis, and Efthimios Kaxiras. "Embedded atom method potentials employing a faithful density representation." Modelling and Simulation in Materials Science and Engineering 14, no. 4 (May 15, 2006): 721–31. http://dx.doi.org/10.1088/0965-0393/14/4/013.

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19

Mitev, P., G. A. Evangelakis, and E. Kaxiras. "Embedded atom method potentials employing a faithful density representation." Modelling and Simulation in Materials Science and Engineering 15, no. 6 (September 1, 2007): 691–92. http://dx.doi.org/10.1088/0965-0393/15/6/c01.

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20

Baskes, M. I. "Modified embedded-atom potentials for cubic materials and impurities." Physical Review B 46, no. 5 (August 1, 1992): 2727–42. http://dx.doi.org/10.1103/physrevb.46.2727.

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21

Lei, Yawei, Xiaorui Sun, Rulong Zhou, and Bo Zhang. "Embedded atom method potentials for Ce-Ni binary alloy." Computational Materials Science 150 (July 2018): 1–8. http://dx.doi.org/10.1016/j.commatsci.2018.03.060.

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22

Pohlong, S. S., and P. N. Ram. "Analytic embedded atom method potentials for face-centered cubic metals." Journal of Materials Research 13, no. 7 (July 1998): 1919–27. http://dx.doi.org/10.1557/jmr.1998.0271.

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The universal form of embedding function suggested by Banerjea and Smith together with a pair-potential of the Morse form are used to obtain embedded atom method (EAM) potentials for fcc metals: Cu, Ag, Au, Ni, Pd, and Pt. The potential parameters are determined by fitting to the Cauchy pressure (C12 − C44)/2, shear constant GV = (C11 − C12 + 3C44)/5, and C44, the cohesive energy and the vacancy formation energy. The obtained parameters are utilized to calculate the unrelaxed divacancy binding energy and the unrelaxed surface energies of three low-index planes. The calculated quantities are in reasonable agreement with the experimental values except perhaps the divacancy energy in a few cases. In a further application, lattice dynamics of these metals are discussed using the present EAM potentials. On comparison with experimental phonons, the agreement is good for Cu, Ag, and Ni, while in the other three metals, Au, Pd, and Pt, the agreement is not so good. The phonon spectra are in reasonable agreement with the earlier calculations. The frequency spectrum and the mean square displacement of an atom in Cu are in agreement with the experiment and other calculated results.

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23

Caro, A., M. Victoria, and R. S. Averback. "Threshold displacement and interstitial-atom formation energies in Ni3Al." Journal of Materials Research 5, no. 7 (July 1990): 1409–13. http://dx.doi.org/10.1557/jmr.1990.1409.

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Threshold displacement energies for atomic displacements along 〈110〉, 〈100〉, and 〈111〉 directions, and formation enthalpies of several symmetric interstitial atom configurations were calculated for Ni3Al by computer simulation using “embedded atom method” potentials. The Ni–Ni (100) dumbbell in the plane containing only Ni atoms has the lowest interstitial-atom enthalpy although the enthalpies of other configurations are similar. Interstitial configurations involving Al atoms all have much higher enthalpies. The anisotropy of the threshold energies in Ni3Al is similar to pure metals and no significant difference in threshold energy was observed for 〈110〉 replacement chains in rows containing all Ni atoms or alternating Ni–Al atoms. Various metastable interstitial atom configurations were observed, including crowd-ions. In addition, the spontaneous recombination volume for some configurations can be much smaller than in pure metals. The consequences of these results for radiation induced segregation and amorphization are discussed.

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24

Guellil, A. M., and J. B. Adams. "The application of the analytic embedded atom method to bcc metals and alloys." Journal of Materials Research 7, no. 3 (March 1992): 639–52. http://dx.doi.org/10.1557/jmr.1992.0639.

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Johnson and Oh have recently developed Embedded Atom Method potentials for bcc metals (Na, Li, K, V, Nb, Ta, Mo, W, Fe). The predictive power of these potentials was first tested by calculating vacancy formation and migration energies. Due to the results of these calculations, some of the functions were slightly modified to improve their fit to vacancy properties. The modified potentials were then used to calculate phonon dispersion curves, surface relaxations, surface energies, and thermal expansion. In addition, Johnson's alloy model, which works well for fcc metals, was applied to the bcc metals to predict dilute heats of solution.

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25

Zhou, X. W., D. A. Murdick, B. Gillespie, J. J. Quan, Haydn N. G. Wadley, Ralf Drautz, and David Pettifor. "Atomic Assembly of Thin Film Materials." Materials Science Forum 539-543 (March 2007): 3528–33. http://dx.doi.org/10.4028/www.scientific.net/msf.539-543.3528.

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The atomic-scale structures and properties of thin films are critically determined by the various kinetic processes activated during their atomic assembly. Molecular dynamics simulations of growth allow these kinetic processes to be realistically addressed at a timescale that is difficult to reach using ab initio calculations. The newest approaches have begun to enable the growth simulation to be applied for a wide range of materials. Embedded atom method potentials can be successfully used to simulate the growth of closely packed metal multilayers. Modified charge transfer ionic + embedded atom method potentials are transferable between metallic and ionic materials and have been used to simulate the growth of metal oxides on metals. New analytical bond order potentials are now enabling significantly improved molecular dynamics simulations of semiconductor growth. Selected simulations are used to demonstrate the insights that can be gained about growth processes at surfaces.

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26

Safina, Liliya R., Elizaveta A. Rozhnova, Ramil T. Murzaev, and Julia A. Baimova. "Effect of Interatomic Potential on Simulation of Fracture Behavior of Cu/Graphene Composite: A Molecular Dynamics Study." Applied Sciences 13, no. 2 (January 9, 2023): 916. http://dx.doi.org/10.3390/app13020916.

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Interatomic interaction potentials are compared using a molecular dynamics modeling method to choose the simplest, but most effective, model to describe the interaction of copper nanoparticles and graphene flakes. Three potentials are considered: (1) the bond-order potential; (2) a hybrid embedded-atom-method and Morse potential; and (3) the Morse potential. The interaction is investigated for crumpled graphene filled with copper nanoparticles to determine the possibility of obtaining a composite and the mechanical properties of this material. It is observed that not all potentials can be applied to describe the graphene–copper interaction in such a system. The bond-order potential potential takes into account various characteristics of the bond (for example, the angle of rotation and bond lengths); its application increases the simulation time and results in a strong interconnection between a metal nanoparticle and a graphene flake. The hybrid embedded-atom-method/Morse potential and the Morse potential show different results and lower bonding between graphene and copper. All the potentials enable a composite structure to be obtained; however, the resulting mechanical properties, such as strength, are different.

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27

Lei, Yawei, Dongdong Li, Rulong Zhou, and Bo Zhang. "Embedded atom method potentials for La-Al-Ni ternary alloy." Journal of Applied Physics 125, no. 24 (June 28, 2019): 245109. http://dx.doi.org/10.1063/1.5098808.

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28

Ryu, Seunghwa, Christopher R. Weinberger, Michael I. Baskes, and Wei Cai. "Improved modified embedded-atom method potentials for gold and silicon." Modelling and Simulation in Materials Science and Engineering 17, no. 7 (August 14, 2009): 075008. http://dx.doi.org/10.1088/0965-0393/17/7/075008.

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29

Vella, Joseph R., Frank H. Stillinger, Athanassios Z. Panagiotopoulos, and Pablo G. Debenedetti. "A Comparison of the Predictive Capabilities of the Embedded-Atom Method and Modified Embedded-Atom Method Potentials for Lithium." Journal of Physical Chemistry B 119, no. 29 (September 18, 2014): 8960–68. http://dx.doi.org/10.1021/jp5077752.

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30

Kushnir, Kostianyn, and Andriy Ostapovets. "Variability of Twin Boundary Structure in Computer Simulations of Tensile Twins in Magnesium." Defect and Diffusion Forum 385 (July 2018): 241–44. http://dx.doi.org/10.4028/www.scientific.net/ddf.385.241.

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Variety of interatomic potentials for magnesium can be found in the literature. Result of computer simulations can be slightly different depending on used potential. Particularly, twin boundary structure with the lowest energy can be different in a frame of different models. Comparison of several popular embedded-atom method potentials is provided. It is shown that either reflection or glide structure of twin boundary has the lowest energy for different potentials.

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31

Borisova, S. D., S. V. Eremeev, G. G. Rusina, and E. V. Chulkov. "Surface dynamics on submonolayer Pb/Cu(001) surfaces." Physical Chemistry Chemical Physics 24, no. 8 (2022): 5164–70. http://dx.doi.org/10.1039/d1cp05705g.

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The interplay of the atomic structure and phonon spectra of various two-dimensional ordered phases forming during submonolayer (from 0.375 ML to ultimate 0.6 ML) Pb adsorption on a Cu(001) surface is investigated using embedded atom method interatomic interaction potentials.

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32

Fikar, Jan, Robin Schäublin, and Carolina Björkas. "Atomistic Simulation of ½<111> Screw Dislocations in BCC Tungsten." Advanced Materials Research 59 (December 2008): 247–52. http://dx.doi.org/10.4028/www.scientific.net/amr.59.247.

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Atomistic simulations are used to describe the ½<111> screw dislocation in tungsten. Two different embedded atom model (EAM) potentials and one bond-order potential (BOP) are compared. A new analytical approach for constructing asymmetrical screw dislocations is presented.

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33

Yuan, Xiao Ying, and Kunio Takahashi. "Development of Modified Embedded Atom Method for Alkali Metals." Materials Science Forum 449-452 (March 2004): 69–72. http://dx.doi.org/10.4028/www.scientific.net/msf.449-452.69.

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The modified embedded atom method (MEAM) can describe the physical properties of bulk systems for a wide range of advanced engineering materials. However, the MEAM is found to return negative surface energy for Li(100), Li(110) and Li(111), if the relaxation of atomic positions on the surface is taken into account. In order to solve this problem, a new scheme of MEAM for lithium has been developed, by modifying the expression of embedding function. In this work, the new scheme is also applied to the other alkali metals, and the parameter sets of MEAM have been determined by fitting to not only bulk properties but also some non-bulk properties. The new MEAM potentials for alkali metals have been applied to calculate the elastic stiffness of crystal, the vacancy formation energy, the surface energies for low index crystal faces and the bond length and the binding energy for dimer. The results have been compared with experimental values.

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34

STOOP, PAULINA M., JAN H. VAN DER MERWE, C. J. SHIFLET, and R. A. JOHNSON. "A bcc–fcc TRANSITION OF A Cu PRECIPITATE IN A bcc Fe–Cu MATRIX." Surface Review and Letters 04, no. 06 (December 1997): 1279–82. http://dx.doi.org/10.1142/s0218625x9700167x.

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Three-dimensional, roughly spherical coherent bcc Cu precipitates form in bcc Fe – Cu alloys of low Cu concentration. When the precipitate reaches a critical radius R * of about 60 Å, the precipitate structure changes from coherent bcc to incoherent fcc. Embedded atom method atomic interaction potentials are used to calculate the volume defect energies of Cu precipitate atoms and of Cu – Fe interfacial defect energies. An energetic balance criterion is used to predict a critical radius R somewhat different from R *. Reasons for the discrepancy are discussed.

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35

Nalepka, Kinga. "Symmetry-based approach to parametrization of embedded-atom-method interatomic potentials." Computational Materials Science 56 (April 2012): 100–107. http://dx.doi.org/10.1016/j.commatsci.2012.01.011.

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36

Hu, Wangyu, and Fukumoto Masahiro. "The application of the analytic embedded atom potentials to alkali metals." Modelling and Simulation in Materials Science and Engineering 10, no. 6 (October 9, 2002): 707–26. http://dx.doi.org/10.1088/0965-0393/10/6/307.

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37

Budi, Akin, David J. Henry, Julian D. Gale, and Irene Yarovsky. "Comparison of embedded atom method potentials for small aluminium cluster simulations." Journal of Physics: Condensed Matter 21, no. 14 (March 18, 2009): 144206. http://dx.doi.org/10.1088/0953-8984/21/14/144206.

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38

Ruda, M., D. Farkas, and J. Abriata. "Embedded-atom interatomic potentials for hydrogen in metals and intermetallic alloys." Physical Review B 54, no. 14 (October 1, 1996): 9765–74. http://dx.doi.org/10.1103/physrevb.54.9765.

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39

Feraoun, H., H. Aourag, T. Grosdidier, D. Klein, and C. Coddet. "Development of modified embedded atom potentials for the Cu–Ag system." Superlattices and Microstructures 30, no. 5 (November 2001): 261–71. http://dx.doi.org/10.1006/spmi.2002.1016.

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40

Kozlowski, Miroslaw, Daniele Scopece, Jolanta Janczak-Rusch, Lars P. H. Jeurgens, Rafal Abdank-Kozubski, and Daniele Passerone. "Validation of an Embedded-Atom Copper Classical Potential via Bulk and Nanostructure Simulations." Diffusion Foundations 12 (September 2017): 74–92. http://dx.doi.org/10.4028/www.scientific.net/df.12.74.

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The validation of classical potentials for describing multicomponent materials in complex geometries and their high temperature structural modifications (disordering and melting) requires to verify both a faithful description of the individual phases and a convincing scheme for the mixed interactions, like it is the case of the embedded atom scheme. The present paper addresses the former task for an embedded atom potential for copper, namely the widely adopted parametrization by Zhou, through application to bulk, surface and nanocluster systems. It is found that the melting point is underestimated by 200 degrees with respect to experiment, but structural and temperature-dependent properties are otherwise faithfully reproduced.

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41

Angelova, Elena, and Hassan Chamati. "Dynamic Simulation of the Energy Spectrum of Phonons in the Magnetic BCC Iron." Proceedings of the Bulgarian Academy of Sciences 75, no. 2 (March 2, 2022): 197–206. http://dx.doi.org/10.7546/crabs.2022.02.04.

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We used the symplectic and scalable algorithm for spin lattice dynamics embedded in LAMMPS to model the coupled relaxation processes of the spin and lattice subsystems to investigate the phonon dispersion of bcc Fe at T = 300 K. The atomic interactions were modelled via three semi-empirical many-body potentials within the embedded atom method, while the distance-dependent spin coupling relied on the Heisenberg-type Hamiltonian. In the state of mutual equilibrium of the spin and atom ensembles, we have calculated the dynamical matrix and the phonon spectra in bcc iron. We found that for a small to moderate wavevector absolute values, the phonon dispersion curves agree well with the experimental results obtained from inelastic neutron scattering, while discrepancies between theory and experiment were observed for larger wavevector values, particularly near the zone boundaries. Moreover, the impact of magnons on the phonon spectra is pronounced for all employed potentials.

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42

Jin, Hak Son, and An Du. "Study on MAEAM Multi-Body Potentials with Farther Neighbor Atoms for HCP Metals." Advanced Materials Research 424-425 (January 2012): 581–85. http://dx.doi.org/10.4028/www.scientific.net/amr.424-425.581.

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An end processing method of the pair-potential of modified analytical embedded atom method (MAEAM) was suggested for hcp metals with farther neighbor atoms. Through fitting the elastic constants, the cohesive energy and two equilibrium conditions of hcp metal crystals correctly, we changed the pair-potential parameters and the modification term parameters of the multi-body potential. The model calculations fully demonstrate the structure stability and the unrelaxed mono-vacancy properties of six hcp metals: Co, Mg, Re, Ru, Ti and Zr.

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43

Gairola, Vandana, and P. D. Semalty. "Vibrational Properties of Vacancy in Na and K Using MEAM Potential." Communications in Computational Physics 15, no. 2 (February 2014): 556–68. http://dx.doi.org/10.4208/cicp.090113.070813a.

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AbstractThe modified embedded atom method (MEAM) with the universal form of embedding function and a modified energy term along with the pair potential has been employed to determine the potentials for alkali metals: Na, K, by fitting to the Cauchy pressure (C12 − C44)/2, shear constants Gν = (C11 − C12 + 3C44)/5 and C44, the cohesive energy and the vacancy formation energy. The obtained potentials are used to calculate the phonon dispersions of these metals. Using these calculated phonons we evaluate the local density of states of neighbours of vacancy using Green’s function method. The local density of states of neighbours of vacancy has been used to calculate mean square displacements of these atoms and formation entropy of vacancy. The calculated mean square displacements of both 1st and 2nd neighbours of vacancy are found to be lower than that of host atom. The calculated phonon dispersions agree well with the experimental phonon dispersion curves and the calculated results of vacancy formation entropy compare well with the other available results.

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44

Oluwajobi, Akinjide O., and Xun Chen. "Choosing Appropriate Interatomic Potentials for Nanometric Molecular Dynamics (MD) Simulations." Key Engineering Materials 686 (February 2016): 194–99. http://dx.doi.org/10.4028/www.scientific.net/kem.686.194.

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There is a need to choose appropriate interatomic empirical potentials for the molecular dynamics (MD) simulation of nanomachining, so as to represent chip formation and other cutting processes reliably. Popularly applied potentials namely; Lennard-Jones (LJ), Morse, Embedded Atom Method (EAM) and Tersoff were employed in the molecular dynamics simulation of nanometric machining of copper workpiece with diamond tool. The EAM potentials were used for the modelling of the copper-copper atom interactions. The pairs of EAM-Morse and EAM-LJ were used for the workpiece-tool (copper-diamond) atomic interface. The Tersoff potential was used for the carbon-carbon interactions in the diamond tool. Multi-pass simulations were carried out and it was observed that the EAM-LJ and the EAM-Morse pair potentials with the tool modelled as deformable with Tersoff potential were best suitable for the simulation. The former exhibit the lowest cutting forces and the latter has the lowest potential energy.

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45

Zhou, X. W., J. A. Zimmerman, B. M. Wong, and J. J. Hoyt. "An embedded-atom method interatomic potential for Pd–H alloys." Journal of Materials Research 23, no. 3 (March 2008): 704–18. http://dx.doi.org/10.1557/jmr.2008.0090.

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Palladium hydrides have important applications. However, the complex Pd–H alloy system presents a formidable challenge to developing accurate computational models. In particular, the separation of a Pd–H system to dilute (α) and concentrated (β) phases is a central phenomenon, but the capability of interatomic potentials to display this phase miscibility gap has been lacking. We have extended an existing palladium embedded-atom method potential to construct a new Pd–H embedded-atom method potential by normalizing the elemental embedding energy and electron density functions. The developed Pd–H potential reasonably well predicts the lattice constants, cohesive energies, and elastic constants for palladium, hydrogen, and PdHx phases with a variety of compositions. It ensures the correct hydrogen interstitial sites within the hydrides and predicts the phase miscibility gap. Preliminary molecular dynamics simulations using this potential show the correct phase stability, hydrogen diffusion mechanism, and mechanical response of the Pd–H system.

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46

Kim, Young-Min, and Byeong-Joo Lee. "A modified embedded-atom method interatomic potential for the Cu–Zr system." Journal of Materials Research 23, no. 4 (April 2008): 1095–104. http://dx.doi.org/10.1557/jmr.2008.0130.

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A modified embedded-atom method (MEAM) interatomic potential for the Cu–Zr system has been developed based on the previously developed MEAM potentials for pure Cu and Zr. The potential describes fundamental physical properties and alloy behavior of the Cu–Zr binary system reasonably well. The applicability of the potential to atomistic investigations of mechanical and deformation behavior for the Cu–Zr binary and Cu–Zr-based multicomponent amorphous alloys is also demonstrated by showing that fully relaxed and realistic amorphous structures can be generated by molecular dynamics simulations.

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47

SHEN SAN-GUO, WAN JUN, and FAN XI-QING. "MULTILAYER RELAXATION OF Al SURFACE APPLICATION OF THE MODIFIED EMBEDDED ATOM POTENTIALS." Acta Physica Sinica 46, no. 11 (1997): 2198. http://dx.doi.org/10.7498/aps.46.2198.

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48

Jalkanen, Jari, and Martin H. Müser. "Systematic analysis and modification of embedded-atom potentials: case study of copper." Modelling and Simulation in Materials Science and Engineering 23, no. 7 (September 18, 2015): 074001. http://dx.doi.org/10.1088/0965-0393/23/7/074001.

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Ram, P. N., Vandana Gairola, and P. D. Semalty. "Vibrational properties of vacancy in Au using modified embedded atom method potentials." Journal of Physics and Chemistry of Solids 94 (July 2016): 41–46. http://dx.doi.org/10.1016/j.jpcs.2016.03.001.

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Dorrell, Jordan, and Livia B. Pártay. "Pressure–Temperature Phase Diagram of Lithium, Predicted by Embedded Atom Model Potentials." Journal of Physical Chemistry B 124, no. 28 (June 16, 2020): 6015–23. http://dx.doi.org/10.1021/acs.jpcb.0c03882.

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Journal articles on the topic 'Embedded atom potentials'

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