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Title: Two-temperature model in molecular dynamics simulations of cascades in Ni-based alloys

Authors:
ORCiD logo; ; ORCiD logo
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1388480
DOE Contract Number:
AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Alloys and Compounds; Journal Volume: 700; Journal Issue: C; Related Information: EDDE partners with Oak Ridge National Laboratory (lead); Lawrence Livermore National Laboratory; University of Michigan; University of Tennessee; University of Wisconsin; University of Wyoming; Virginia Tech
Country of Publication:
United States
Language:
English
Subject:
phonons, thermal conductivity, nuclear (including radiation effects), defects, spin dynamics, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Zarkadoula, Eva, Samolyuk, German, and Weber, William J. Two-temperature model in molecular dynamics simulations of cascades in Ni-based alloys. United States: N. p., 2017. Web. doi:10.1016/j.jallcom.2016.12.441.
Zarkadoula, Eva, Samolyuk, German, & Weber, William J. Two-temperature model in molecular dynamics simulations of cascades in Ni-based alloys. United States. doi:10.1016/j.jallcom.2016.12.441.
Zarkadoula, Eva, Samolyuk, German, and Weber, William J. Sat . "Two-temperature model in molecular dynamics simulations of cascades in Ni-based alloys". United States. doi:10.1016/j.jallcom.2016.12.441.
@article{osti_1388480,
title = {Two-temperature model in molecular dynamics simulations of cascades in Ni-based alloys},
author = {Zarkadoula, Eva and Samolyuk, German and Weber, William J.},
abstractNote = {},
doi = {10.1016/j.jallcom.2016.12.441},
journal = {Journal of Alloys and Compounds},
number = C,
volume = 700,
place = {United States},
year = {Sat Apr 01 00:00:00 EDT 2017},
month = {Sat Apr 01 00:00:00 EDT 2017}
}
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  • In order to understand the effects of the metalloid elements M (M: P, C, B) on the atomic structure, glass formation ability (GFA) and magnetic properties of Fe-based amorphous alloys, Fe{sub 80}P{sub 13}C{sub 7}, Fe{sub 80}P{sub 14}B{sub 6} and Fe{sub 80}B{sub 14}C{sub 6} amorphous alloys are chosen to study through first-principle simulations in the present work. The atomic structure characteristic of the three amorphous alloys is investigated through the pair distribution functions (PDFs) and Voronoi Polyhedra (VPs) analyses. The PDFs and VPs analyses suggest that the GFA of the three alloys dropped in the order of Fe{sub 80}P{sub 13}C{sub 7},more » Fe{sub 80}P{sub 14}B{sub 6}, and Fe{sub 80}B{sub 14}C{sub 6}, which is well consistent with the experimental results. The density of state (DOS) of the three amorphous alloys is calculated to investigate their magnetic properties. Based on the DOS analysis, the average magnetic moment of Fe atom in Fe{sub 80}P{sub 13}C{sub 7} and Fe{sub 80}P{sub 14}B{sub 6} amorphous alloys can be estimated to be 1.71 μ{sub B} and 1.70 μ{sub B}, respectively, which are in acceptable agreement with the experimental results. However, the calculated average magnetic moment of Fe atom in Fe{sub 80}B{sub 14}C{sub 6} amorphous alloy is about 1.62 μ{sub B}, which is far less than the experimental result.« less
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