Classical interatomic potential for quaternary Ni–Fe–Cr–Pd solid solution alloys

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Classical interatomic potential for quaternary Ni–Fe–Cr–Pd solid solution alloys. / Bonny, Giovanni; Chakraborty, D.; Pandey, S.; Manzoor, A.; Castin, Nicolas; Phillpot, S.R.; Aidhy, D.S.

In: Modelling and Simulation in Materials Science and Engineering, Vol. 26, No. 6, 065014, 02.08.2018, p. 1-21.

Research output: Contribution to journalArticle

Harvard

Bonny, G, Chakraborty, D, Pandey, S, Manzoor, A, Castin, N, Phillpot, SR & Aidhy, DS 2018, 'Classical interatomic potential for quaternary Ni–Fe–Cr–Pd solid solution alloys', Modelling and Simulation in Materials Science and Engineering, vol. 26, no. 6, 065014, pp. 1-21. https://doi.org/10.1088/1361-651X/aad2e7

APA

Bonny, G., Chakraborty, D., Pandey, S., Manzoor, A., Castin, N., Phillpot, S. R., & Aidhy, D. S. (2018). Classical interatomic potential for quaternary Ni–Fe–Cr–Pd solid solution alloys. Modelling and Simulation in Materials Science and Engineering, 26(6), 1-21. [065014]. https://doi.org/10.1088/1361-651X/aad2e7

Vancouver

Bonny G, Chakraborty D, Pandey S, Manzoor A, Castin N, Phillpot SR et al. Classical interatomic potential for quaternary Ni–Fe–Cr–Pd solid solution alloys. Modelling and Simulation in Materials Science and Engineering. 2018 Aug 2;26(6):1-21. 065014. https://doi.org/10.1088/1361-651X/aad2e7

Author

Bonny, Giovanni ; Chakraborty, D. ; Pandey, S. ; Manzoor, A. ; Castin, Nicolas ; Phillpot, S.R. ; Aidhy, D.S. / Classical interatomic potential for quaternary Ni–Fe–Cr–Pd solid solution alloys. In: Modelling and Simulation in Materials Science and Engineering. 2018 ; Vol. 26, No. 6. pp. 1-21.

Bibtex - Download

@article{c9f87ffbcca5414a846140d38166fe50,
title = "Classical interatomic potential for quaternary Ni–Fe–Cr–Pd solid solution alloys",
abstract = "In this paper, we present a new quaternary interatomic potential for the NiFeCrPd system, which is an extension on the previous NiFeCr potential. Density functional theory is used to calculate the quantities to be fitted, with particular focus on the energetics of point defects with solutes, for the potential to be used towards understanding radiation damage properties. The potential thus will enable the modeling of multi-elemental solid solution alloys consisting of up to four elements. To test the potential, we have performed atomistic kinetic Monte Carlo simulations to investigate the effect of configurational entropy on the self-diffusion coefficients. The self-diffusion coefficients are found to increase with chemical complexity, contrary to the common postulation of sluggish diffusion in high entropy alloys (HEAs). In addition, we have performed molecular dynamics simulations to elucidate the effect of Pd on vacancy diffusion and clustering in pure Ni and binary alloys. In agreement with recent irradiation experiments, our simulations show that while large vacancy clusters, such as stacking fault tetrahedra, are formed in pure Ni, Ni–Fe and Ni–Cr systems, negligible vacancy clustering is observed in Ni–Pd systems, indicating a possible effect of Pd in reducing cluster sizes.We suggest that this potential will be useful for studying the defect evolution in multi-component HEAs.",
keywords = "potential",
author = "Giovanni Bonny and D. Chakraborty and S. Pandey and A. Manzoor and Nicolas Castin and S.R. Phillpot and D.S. Aidhy",
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year = "2018",
month = "8",
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doi = "10.1088/1361-651X/aad2e7",
language = "English",
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pages = "1--21",
journal = "Modelling and Simulation in Materials Science and Engineering",
issn = "0965-0393",
publisher = "IOP - IOP Publishing",
number = "6",

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RIS - Download

TY - JOUR

T1 - Classical interatomic potential for quaternary Ni–Fe–Cr–Pd solid solution alloys

AU - Bonny, Giovanni

AU - Chakraborty, D.

AU - Pandey, S.

AU - Manzoor, A.

AU - Castin, Nicolas

AU - Phillpot, S.R.

AU - Aidhy, D.S.

N1 - Score=10

PY - 2018/8/2

Y1 - 2018/8/2

N2 - In this paper, we present a new quaternary interatomic potential for the NiFeCrPd system, which is an extension on the previous NiFeCr potential. Density functional theory is used to calculate the quantities to be fitted, with particular focus on the energetics of point defects with solutes, for the potential to be used towards understanding radiation damage properties. The potential thus will enable the modeling of multi-elemental solid solution alloys consisting of up to four elements. To test the potential, we have performed atomistic kinetic Monte Carlo simulations to investigate the effect of configurational entropy on the self-diffusion coefficients. The self-diffusion coefficients are found to increase with chemical complexity, contrary to the common postulation of sluggish diffusion in high entropy alloys (HEAs). In addition, we have performed molecular dynamics simulations to elucidate the effect of Pd on vacancy diffusion and clustering in pure Ni and binary alloys. In agreement with recent irradiation experiments, our simulations show that while large vacancy clusters, such as stacking fault tetrahedra, are formed in pure Ni, Ni–Fe and Ni–Cr systems, negligible vacancy clustering is observed in Ni–Pd systems, indicating a possible effect of Pd in reducing cluster sizes.We suggest that this potential will be useful for studying the defect evolution in multi-component HEAs.

AB - In this paper, we present a new quaternary interatomic potential for the NiFeCrPd system, which is an extension on the previous NiFeCr potential. Density functional theory is used to calculate the quantities to be fitted, with particular focus on the energetics of point defects with solutes, for the potential to be used towards understanding radiation damage properties. The potential thus will enable the modeling of multi-elemental solid solution alloys consisting of up to four elements. To test the potential, we have performed atomistic kinetic Monte Carlo simulations to investigate the effect of configurational entropy on the self-diffusion coefficients. The self-diffusion coefficients are found to increase with chemical complexity, contrary to the common postulation of sluggish diffusion in high entropy alloys (HEAs). In addition, we have performed molecular dynamics simulations to elucidate the effect of Pd on vacancy diffusion and clustering in pure Ni and binary alloys. In agreement with recent irradiation experiments, our simulations show that while large vacancy clusters, such as stacking fault tetrahedra, are formed in pure Ni, Ni–Fe and Ni–Cr systems, negligible vacancy clustering is observed in Ni–Pd systems, indicating a possible effect of Pd in reducing cluster sizes.We suggest that this potential will be useful for studying the defect evolution in multi-component HEAs.

KW - potential

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/34767784

U2 - 10.1088/1361-651X/aad2e7

DO - 10.1088/1361-651X/aad2e7

M3 - Article

VL - 26

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EP - 21

JO - Modelling and Simulation in Materials Science and Engineering

JF - Modelling and Simulation in Materials Science and Engineering

SN - 0965-0393

IS - 6

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ER -

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