schliessen

Filtern

 

Bibliotheken

Impact of W on structural evolution and diffusivity of Ni–W melts: an ab initio molecular dynamics study

Abstract Effects of W on structural evolution and diffusivity of Ni-10W and Ni-20W (at.%) melts are studied via ab initio molecular dynamic simulations. The atomic local topology is characterized in terms of pair correlation functions, structure factors, bond pairs, and topological structures. It is... Full description

Journal Title: Journal of Materials Science 2015, Vol.50(3), pp.1071-1081
Main Author: Wang, William
Other Authors: Shang, Shun , Wang, Yi , Fang, Hua , Mathaudhu, Suveen , Hui, Xi , Liu, Zi-Kui
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 0022-2461 ; E-ISSN: 1573-4803 ; DOI: 10.1007/s10853-014-8664-7
Link: http://dx.doi.org/10.1007/s10853-014-8664-7
Zum Text:
SendSend as email Add to Book BagAdd to Book Bag
Staff View
recordid: springer_jour10.1007/s10853-014-8664-7
title: Impact of W on structural evolution and diffusivity of Ni–W melts: an ab initio molecular dynamics study
format: Article
creator:
  • Wang, William
  • Shang, Shun
  • Wang, Yi
  • Fang, Hua
  • Mathaudhu, Suveen
  • Hui, Xi
  • Liu, Zi-Kui
subjects:
  • Tracer Diffusion
  • Melts
  • Electron Density
  • Polyhedrons
  • Nickel
  • Diffusivity
  • Molecular Dynamics
  • Atomic Clusters
  • General and Nonclassified (MD)
  • General and Nonclassified (Ep)
  • General and Nonclassified (Ed)
  • General and Nonclassified (EC)
  • Computing Milieux (General) (Ci)
ispartof: Journal of Materials Science, 2015, Vol.50(3), pp.1071-1081
description: Abstract Effects of W on structural evolution and diffusivity of Ni-10W and Ni-20W (at.%) melts are studied via ab initio molecular dynamic simulations. The atomic local topology is characterized in terms of pair correlation functions, structure factors, bond pairs, and topological structures. It is observed that the Ni-20W melt is more closely packed than the Ni-10W, showing higher average coordination number and more Voronoi polyhedra with high coordination numbers. The tracer diffusion coefficients of Ni and W calculated by the mean-squared displacement are very close to each other in both Ni-W alloys. Comparing with their self-diffusion coefficients of pure Ni and pure W, the tracer diffusion coefficient of Ni in Ni-W melts decreases, while that of W increases. Nearly identical tracer diffusivities of Ni and W in Ni-W melts attribute to the formation of local solute-centered polyhedra with high deformation electron density severing as bridges between various atomic clusters and strengthening the atomic bonding, indicating the collective motion of Ni and W in those melts. Moreover, atomic bonds of Ni-W metallic melts characterized by the deformation electron density present the network among different atomic clusters, revealing the physical nature of the collective motions between W and Ni. Graphical Abstract
language: eng
source:
identifier: ISSN: 0022-2461 ; E-ISSN: 1573-4803 ; DOI: 10.1007/s10853-014-8664-7
fulltext: fulltext
issn:
  • 1573-4803
  • 15734803
  • 0022-2461
  • 00222461
url: Link


@attributes
ID1874557741
RANK0.07
NO1
SEARCH_ENGINEprimo_central_multiple_fe
SEARCH_ENGINE_TYPEPrimo Central Search Engine
LOCALfalse
PrimoNMBib
record
control
sourcerecordid10.1007/s10853-014-8664-7
sourceidspringer_jour
recordidTN_springer_jour10.1007/s10853-014-8664-7
sourcesystemOther
pqid1660064431
galeid396527256
display
typearticle
titleImpact of W on structural evolution and diffusivity of Ni–W melts: an ab initio molecular dynamics study
creatorWang, William ; Shang, Shun ; Wang, Yi ; Fang, Hua ; Mathaudhu, Suveen ; Hui, Xi ; Liu, Zi-Kui
ispartofJournal of Materials Science, 2015, Vol.50(3), pp.1071-1081
identifier
languageeng
source
descriptionAbstract Effects of W on structural evolution and diffusivity of Ni-10W and Ni-20W (at.%) melts are studied via ab initio molecular dynamic simulations. The atomic local topology is characterized in terms of pair correlation functions, structure factors, bond pairs, and topological structures. It is observed that the Ni-20W melt is more closely packed than the Ni-10W, showing higher average coordination number and more Voronoi polyhedra with high coordination numbers. The tracer diffusion coefficients of Ni and W calculated by the mean-squared displacement are very close to each other in both Ni-W alloys. Comparing with their self-diffusion coefficients of pure Ni and pure W, the tracer diffusion coefficient of Ni in Ni-W melts decreases, while that of W increases. Nearly identical tracer diffusivities of Ni and W in Ni-W melts attribute to the formation of local solute-centered polyhedra with high deformation electron density severing as bridges between various atomic clusters and strengthening the atomic bonding, indicating the collective motion of Ni and W in those melts. Moreover, atomic bonds of Ni-W metallic melts characterized by the deformation electron density present the network among different atomic clusters, revealing the physical nature of the collective motions between W and Ni. Graphical Abstract
subjectTracer Diffusion ; Melts ; Electron Density ; Polyhedrons ; Nickel ; Diffusivity ; Molecular Dynamics ; Atomic Clusters ; General and Nonclassified (MD) ; General and Nonclassified (Ep) ; General and Nonclassified (Ed) ; General and Nonclassified (EC) ; Computing Milieux (General) (Ci);
version5
lds50peer_reviewed
links
openurl$$Topenurl_article
openurlfulltext$$Topenurlfull_article
backlink$$Uhttp://dx.doi.org/10.1007/s10853-014-8664-7$$EView_full_text_in_Springer_(Subscribers_only)
search
creatorcontrib
0Wang, William, Yi
1Shang, Shun, Li
2Wang, Yi, Zhi
3Fang, Hua, N.
4Mathaudhu, Suveen, Dong
5Hui, Xi, Dong
6Liu, Zi-Kui, Dong
titleImpact of W on structural evolution and diffusivity of Ni–W melts: an ab initio molecular dynamics study
general
010.1007/s10853-014-8664-7
1English
2Springer Science & Business Media B.V.
3SpringerLink
sourceidspringer_jour
recordidspringer_jour10.1007/s10853-014-8664-7
issn
01573-4803
115734803
20022-2461
300222461
rsrctypearticle
creationdate2015
addtitle
0Journal of Materials Science
1Full Set - Includes `Journal of Materials Science Letters'
2J Mater Sci
searchscopespringer_journals_complete
scopespringer_journals_complete
lsr30VSR-Enriched:[description, pages, pqid, subject, galeid]
sort
titleImpact of W on structural evolution and diffusivity of Ni–W melts: an ab initio molecular dynamics study
authorWang, William ; Shang, Shun ; Wang, Yi ; Fang, Hua ; Mathaudhu, Suveen ; Hui, Xi ; Liu, Zi-Kui
creationdate20150200
facets
frbrgroupid4220056695470780639
frbrtype5
languageeng
creationdate2015
collectionSpringerLink
prefilterarticles
rsrctypearticles
creatorcontrib
0Wang, William
1Shang, Shun
2Wang, Yi
3Fang, Hua
4Mathaudhu, Suveen
5Hui, Xi
6Liu, Zi-Kui
jtitleJournal Of Materials Science
toplevelpeer_reviewed
delivery
delcategoryRemote Search Resource
fulltextfulltext
addata
aulast
0Wang
1Shang
2Fang
3Mathaudhu
4Hui
5Liu
aufirst
0William
1Yi
2Shun
3Li
4Hua
5Zhi
6Suveen
7N.
8Xi
9Dong
10Zi-Kui
au
0Wang, William
1Shang, Shun
2Wang, Yi
3Fang, Hua
4Mathaudhu, Suveen
5Hui, Xi
6Liu, Zi-Kui
atitleImpact of W on structural evolution and diffusivity of Ni–W melts: an ab initio molecular dynamics study
jtitleJournal of Materials Science
stitleJ Mater Sci
addtitleFull Set - Includes `Journal of Materials Science Letters'
risdate201502
volume50
issue3
spage1071
epage1081
issn0022-2461
eissn1573-4803
genrearticle
ristypeJOUR
copBoston
pubSpringer US
doi10.1007/s10853-014-8664-7
pages1071-1081
date2015-02