Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10 alloy

Mendelev, M. I.; Zhang, F.; Ye, Z.; Sun, Y.; Nguyen, M. C.; Wilson, S. R.; Wang, C. Z.; Ho, K. M.

doi:10.1088/0965-0393/23/4/045013

Title: Development of interatomic potentials appropriate for simulation of devitrification of Al₉₀Sm₁₀ alloy

Journal Article · Thu Apr 23 00:00:00 EDT 2015 · Modelling and Simulation in Materials Science and Engineering

DOI:https://doi.org/10.1088/0965-0393/23/4/045013· OSTI ID:1227297

Mendelev, M. I. ^[1]; Zhang, F. ^[1]; Ye, Z. ^[1]; Sun, Y. ^[2]; Nguyen, M. C. ^[1]; Wilson, S. R. ^[1]; Wang, C. Z. ^[1]; Ho, K. M. ^[3]

Ames Lab., Ames, IA (United States)
Ames Lab., Ames, IA (United States); Univ. of Science and Technology of China, Anhui (China)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

In this study, a semi-empirical potential for the Al₉₀Sm₁₀ alloy is presented. The potential provides satisfactory reproduction of pure Al properties, the formation energies of a set of Al–Sm crystal phases with Sm content about 10%, and the structure of the liquid Al₉₀Sm₁₀ alloy. During molecular dynamics simulation in which the liquid alloy is cooled at a rate of 10¹⁰ K/s, the developed potential produces a glass structure with lower ab initio energy than that produced by ab initio molecular dynamics (AIMD) itself using a typical AIMD cooling rate of 8 ∙10¹³ K/s. Based on these facts the developed potential should be suitable for simulations of phase transformations in the Al₉₀Sm₁₀ alloy.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1227297

Report Number(s):: IS-J-8616

Journal Information:: Modelling and Simulation in Materials Science and Engineering, Vol. 23, Issue 4; ISSN 0965-0393

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 44 works

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Experimental and molecular dynamics simulation study of structure of liquid and amorphous Ni62Nb38 alloy Zhang, Y.; Ashcraft, R.; Mendelev, M. I. The Journal of Chemical Physics, Vol. 145, Issue 20 https://doi.org/10.1063/1.4968212	journal	November 2016
A comparative study of Sm networks in Al-10 at.%Sm glass and associated crystalline phases Lv, Xiaobao; Ye, Zhuo; Sun, Yang Philosophical Magazine Letters, Vol. 98, Issue 1 https://doi.org/10.1080/09500839.2018.1447157	journal	January 2018
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Determination of surface properties and elastic constants of FCC metals: a comparison among different EAM potentials in thin film and bulk scale Nejat Pishkenari, Hossein; Yousefi, Fartash Samie; Taghibakhshi, Ali Materials Research Express, Vol. 6, Issue 1 https://doi.org/10.1088/2053-1591/aae49b	journal	October 2018
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