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Chemical effect on the structural and dynamical properties in Zr-Ni-Al liquids

Peng, H. L. and Yang, Fan and Liu, S. T. and Holland-Moritz, Dirk and Kordel, Tobias and Hansen, T. and Voigtmann, Thomas (2019) Chemical effect on the structural and dynamical properties in Zr-Ni-Al liquids. Physical Review B, 100, p. 104202. American Physical Society. doi: 10.1103/PhysRevB.100.104202. ISSN 2469-9950.

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We develop an embedded-atom method (EAM) model to perform classical molecular-dynamics computer simulations of a model of Zr-Ni-Al ternary melts, based on the existing binary ones. The EAM potential is validated against a broad range of experimental data for the liquid melt, including both static-structure factors and dynamical data on the mass-transport coefficients. We use our simulation model to address the structural and dynamical changes induced by a systematic replacement of Zr by Al in Zr75-xNi25Alx(x=0-30) ternary alloys. We find strong chemical-ordering effects exhibited as the locally preferred structure when the Al-concentration cAl is increased. Along with the chemical effects, effective-power-law relations are found between the self-diffusion coefficients in the melts, with an exponent that monotonically decreases with increasing Al concentration. The associated Stokes-Einstein relation between diffusivity and viscosity breaks down at higher temperature upon Al addition. We also address the influence of Al admixture on the vibrational spectrum of the melt. With increasing cAl, sound waves move faster, and an optical vibrational mode is found.

Item URL in elib:https://elib.dlr.de/129127/
Document Type:Article
Title:Chemical effect on the structural and dynamical properties in Zr-Ni-Al liquids
AuthorsInstitution or Email of AuthorsAuthor's ORCID iD
Peng, H. L.hailong.peng (at) csu.edu.cnUNSPECIFIED
Yang, FanFan.Yang (at) dlr.deUNSPECIFIED
Holland-Moritz, DirkDirk.Holland-Moritz (at) dlr.deUNSPECIFIED
Kordel, TobiasTobias.Kordel (at) dlr.deUNSPECIFIED
Voigtmann, ThomasThomas.Voigtmann (at) dlr.deUNSPECIFIED
Date:11 September 2019
Journal or Publication Title:Physical Review B
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In ISI Web of Science:Yes
DOI :10.1103/PhysRevB.100.104202
Page Range:p. 104202
Publisher:American Physical Society
Keywords:ternary mixture, metallic alloy, Zr-Ni-Al alloys, molecular dynamics simulation, embedded-atom method, viscosity, diffusion
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Space
HGF - Program Themes:Research under Space Conditions
DLR - Research area:Raumfahrt
DLR - Program:R FR - Research under Space Conditions
DLR - Research theme (Project):R - Material Design and New Materials
Location: Köln-Porz
Institutes and Institutions:Institute of Materials Physics in Space
Deposited By: Voigtmann, Dr.rer.nat. Thomas
Deposited On:16 Sep 2019 07:25
Last Modified:19 Oct 2021 09:28

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