Origin of enhanced glass-forming ability of Ce-containing Al-Fe alloy: Ab initio molecular dynamics study

Jiajia Han, William Yi Wang, Cuiping Wang, Xidong Hui, Xingjun Liu, Zi-kui Liu

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Using ab initio molecular dynamics simulation, glass-forming abilities of Al90Fe10 and Al90Fe5Ce5 alloys have been investigated successfully correlated with the atomic structure and composition. The origin of enhanced glass-forming ability for Al 90Fe5Ce5 alloy is interpreted by taking advantage of the calculated information. It is found that the enhanced glass-forming ability with the addition of Ce into Al90Fe 10 alloy, in contrast to the transitional metallic glass, has nothing to do with the kinetic factor and stability of local atomic packing, but the atomic environment and medium-range order in the supercooled liquid state. A comparison of structure and composition between the supercooled liquid and potential crystalline phases demonstrates that the precipitation of the solid solution and compounds from the amorphous matrix for Al90Fe 10 alloy becomes much more difficult with the addition of Ce. After glass transition, the resultant glassy state for Al90Fe 5Ce5 alloy is further stabilized by stable local atomic packings.

Original languageEnglish (US)
Pages (from-to)29-39
Number of pages11
JournalIntermetallics
Volume46
DOIs
StatePublished - Jan 1 2014

Fingerprint

Molecular dynamics
Glass
Metallic glass
Liquids
Chemical analysis
Glass transition
Solid solutions
Crystalline materials
Kinetics
Computer simulation

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

Cite this

Han, Jiajia ; Wang, William Yi ; Wang, Cuiping ; Hui, Xidong ; Liu, Xingjun ; Liu, Zi-kui. / Origin of enhanced glass-forming ability of Ce-containing Al-Fe alloy : Ab initio molecular dynamics study. In: Intermetallics. 2014 ; Vol. 46. pp. 29-39.
@article{bc7e00e6c8994af7b0ed948aefe4ccad,
title = "Origin of enhanced glass-forming ability of Ce-containing Al-Fe alloy: Ab initio molecular dynamics study",
abstract = "Using ab initio molecular dynamics simulation, glass-forming abilities of Al90Fe10 and Al90Fe5Ce5 alloys have been investigated successfully correlated with the atomic structure and composition. The origin of enhanced glass-forming ability for Al 90Fe5Ce5 alloy is interpreted by taking advantage of the calculated information. It is found that the enhanced glass-forming ability with the addition of Ce into Al90Fe 10 alloy, in contrast to the transitional metallic glass, has nothing to do with the kinetic factor and stability of local atomic packing, but the atomic environment and medium-range order in the supercooled liquid state. A comparison of structure and composition between the supercooled liquid and potential crystalline phases demonstrates that the precipitation of the solid solution and compounds from the amorphous matrix for Al90Fe 10 alloy becomes much more difficult with the addition of Ce. After glass transition, the resultant glassy state for Al90Fe 5Ce5 alloy is further stabilized by stable local atomic packings.",
author = "Jiajia Han and Wang, {William Yi} and Cuiping Wang and Xidong Hui and Xingjun Liu and Zi-kui Liu",
year = "2014",
month = "1",
day = "1",
doi = "10.1016/j.intermet.2013.10.012",
language = "English (US)",
volume = "46",
pages = "29--39",
journal = "Intermetallics",
issn = "0966-9795",
publisher = "Elsevier Limited",

}

Origin of enhanced glass-forming ability of Ce-containing Al-Fe alloy : Ab initio molecular dynamics study. / Han, Jiajia; Wang, William Yi; Wang, Cuiping; Hui, Xidong; Liu, Xingjun; Liu, Zi-kui.

In: Intermetallics, Vol. 46, 01.01.2014, p. 29-39.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Origin of enhanced glass-forming ability of Ce-containing Al-Fe alloy

T2 - Ab initio molecular dynamics study

AU - Han, Jiajia

AU - Wang, William Yi

AU - Wang, Cuiping

AU - Hui, Xidong

AU - Liu, Xingjun

AU - Liu, Zi-kui

PY - 2014/1/1

Y1 - 2014/1/1

N2 - Using ab initio molecular dynamics simulation, glass-forming abilities of Al90Fe10 and Al90Fe5Ce5 alloys have been investigated successfully correlated with the atomic structure and composition. The origin of enhanced glass-forming ability for Al 90Fe5Ce5 alloy is interpreted by taking advantage of the calculated information. It is found that the enhanced glass-forming ability with the addition of Ce into Al90Fe 10 alloy, in contrast to the transitional metallic glass, has nothing to do with the kinetic factor and stability of local atomic packing, but the atomic environment and medium-range order in the supercooled liquid state. A comparison of structure and composition between the supercooled liquid and potential crystalline phases demonstrates that the precipitation of the solid solution and compounds from the amorphous matrix for Al90Fe 10 alloy becomes much more difficult with the addition of Ce. After glass transition, the resultant glassy state for Al90Fe 5Ce5 alloy is further stabilized by stable local atomic packings.

AB - Using ab initio molecular dynamics simulation, glass-forming abilities of Al90Fe10 and Al90Fe5Ce5 alloys have been investigated successfully correlated with the atomic structure and composition. The origin of enhanced glass-forming ability for Al 90Fe5Ce5 alloy is interpreted by taking advantage of the calculated information. It is found that the enhanced glass-forming ability with the addition of Ce into Al90Fe 10 alloy, in contrast to the transitional metallic glass, has nothing to do with the kinetic factor and stability of local atomic packing, but the atomic environment and medium-range order in the supercooled liquid state. A comparison of structure and composition between the supercooled liquid and potential crystalline phases demonstrates that the precipitation of the solid solution and compounds from the amorphous matrix for Al90Fe 10 alloy becomes much more difficult with the addition of Ce. After glass transition, the resultant glassy state for Al90Fe 5Ce5 alloy is further stabilized by stable local atomic packings.

UR - http://www.scopus.com/inward/record.url?scp=84888166703&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84888166703&partnerID=8YFLogxK

U2 - 10.1016/j.intermet.2013.10.012

DO - 10.1016/j.intermet.2013.10.012

M3 - Article

AN - SCOPUS:84888166703

VL - 46

SP - 29

EP - 39

JO - Intermetallics

JF - Intermetallics

SN - 0966-9795

ER -