Construction of modified embedded atom method potentials for Cu, Pt and Cu–Pt and modelling surface segregation in Cu3Pt alloys

Luyten, Jan; Schurmans, M; Creemers, Claude; Bunnik, Bouke S.; Kramer, Gert Jan

doi:10.1016/j.susc.2007.04.250

Cited by 14 publications

(13 citation statements)

References 37 publications

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“…Unlike previous studies [6], the bcc and sc (simple cubic) structures are not included in the present parameterization. In the bcc and sc phases, the contribution of the second nearest neighbor atoms to the background electronic densities may become significant [11].…”

Section: Scaling Factor Weighting Factors and Exponential Decay Factorsmentioning

confidence: 99%

“…In most DFT calculations for surface energies, E bulk in eq. (12a) is usually taken as the cohesive energy of the element in question calculated with a periodic supercell system, e.g., in recent DFT-based MEAM parameterization studies reported in the literature [5,6]. However, it has been found that the surface energy calculated with eq.…”

Section: The Surface Energy Calculationsmentioning

confidence: 99%

“…Although having been explored previously by Kramer et al [5,6], DFT-based parameterization for rational MEAM potentials is still in its infancy. Much work has to be done in this area if the MEAM is to become comparable to the DFT method and the gap between DFT calculations and nanoparticle simulations is to be bridged.…”

Section: Introductionmentioning

confidence: 99%

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Density functional theory (DFT)-based modified embedded atom method potentials: Bridging the gap between nanoscale theoretical simulations and DFT calculations

Yang

Liu

et al. 2010

Sci. China Chem.

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A density functional theory (DFT)-calculation scheme for constructing the modified embedded atom method (MEAM) potentials for face-centered cubic (fcc) metals is presented. The input quantities are carefully selected and a more reliable DFT approach for surface energy determination is introduced in the parameterization scheme, enabling MEAM to precisely predict the surface and nanoscale properties of metallic materials. Molecular dynamics simulations on Pt and Au crystals show that the parameterization employed leads to significantly improved accuracy of MEAM in calculating the surface and nanoscale properties, with the results agreeing well with both DFT calculations and experimental observations. The present study implies that rational DFT parameterization of MEAM may lead to a theoretical tool to bridge the gap between nanoscale theoretical simulations and DFT calculations.

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Section: Scaling Factor Weighting Factors and Exponential Decay Factorsmentioning

confidence: 99%

Section: The Surface Energy Calculationsmentioning

confidence: 99%

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Density functional theory (DFT)-based modified embedded atom method potentials: Bridging the gap between nanoscale theoretical simulations and DFT calculations

Yang

Liu

et al. 2010

Sci. China Chem.

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“…Compared with the first-principles potentials, which usually require huge computational cost and limited atom numbers, empirical potentials can fast handle large sized materials. In fact, there are various techniques for developing many-body types of potential, such as the Finnis-Sinclair (FS) model [37], the Tight-Binding (TB) approach [38], and the Embedding-Atom method (EAM) [39,40]. Of these models, the EAM potential is a popular framework of empirical potentials.…”

Section: Introductionmentioning

confidence: 99%

Highly optimized embedding atom method potential for Pt-Cu alloys

Ouyang

et al. 2017

Journal of Alloys and Compounds

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We have developed an empirical and many-body type potential model for Pt-Cu alloys under the framework of the embedding atom method (EAM) formalism. This model can describe the structures and energies of clusters, bulk, surfaces, and defective systems of Pt-Cu alloy well. The test values of cohesive energies, surface formation energies, the formation energies of monovacancy defects, and surface adsorption energies are in good agreement with those predicted from ab-initio calculations. This demonstrates that the new model is able to handle complicated Pt-Cu alloy systems.

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“…Semi-empirical calculations construct a potential combining parameters fit to data and parameters calculated self-consistently using ab initio calculated data [66][67][68][69][70]. The power in semi-empirical calculations is once the fitting parameters reproduce the empirical result, thus constructing a good potential, the model can be coupled to molecular dynamic or monte carlo methods, which enable the same potentials and parameters to be used in predicting the properties at different pressure and temperature, without performing any additional fitting.…”

Section: Introductionmentioning

confidence: 99%

Statistical learning for alloy design from electronic structure calculations

Broderick

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APPENDIX: BACKGROUND INFORMATION 99 iv A.1 Mathematics of PCA 99 A.2 Mathematics of PLS 102 A.3 Schematic of Modeling the Density of States 104 A.4 Mathematics of Haydock's Recursion Method 108 REFERENCES 110 v ACKNOWLEDGMENTS I would like to express my deepest gratitude to my thesis advisor, Professor Krishna Rajan. He has provided me with numerous opportunities beyond what is normal for a graduate student, and his guidance has made this experience very productive. I would also like to thank my thesis committee members-Professors Vasant Honavar, Michael Kessler, Richard LeSar and Sriram Sundrarajan-for their insights. I have been fortunate to have collaborated with numerous excellent scientists. I would like to specifically mention Professor Shuichi Iwata and his laboratory members at the University of Tokyo for their hospitality during my visits and for their insights and ideas. I would also like to thank Professor Hafid Aourag at the Univeristy Abou Bekr Belkaid in Algeria for providing me numerous ideas and suggestions during the course of this work. He has been instrumental in the development of the work discussed in this thesis. I would also like to acknowledge my fellow group members for the numerous discussions we have had over the years. In particular, I would like to thank Dr. Changwon Suh for his advice and teachings during my beginning years in graduate school.

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Construction of modified embedded atom method potentials for Cu, Pt and Cu–Pt and modelling surface segregation in Cu3Pt alloys

Cited by 14 publications

References 37 publications

Density functional theory (DFT)-based modified embedded atom method potentials: Bridging the gap between nanoscale theoretical simulations and DFT calculations

Density functional theory (DFT)-based modified embedded atom method potentials: Bridging the gap between nanoscale theoretical simulations and DFT calculations

Highly optimized embedding atom method potential for Pt-Cu alloys

Statistical learning for alloy design from electronic structure calculations

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