6 Citations (Scopus)

Abstract

Ab initio molecular dynamics based on density functional theory (DFT-GGA) is used to explore the reaction at the clean Al(1 1 1) and hematite [α-Fe2O3(0 0 0 1)] interface. Contact of the Fe 2O3 slab with the Al slab results in a thermit reaction to form an amorphous alumina in the interfacial area, which welds two slabs together. The subsequent application of a tensile stress results in the removal of the amorphous alumina from the aluminum substrate (adhesive wear). The overall reaction is highly exothermic and results in a large temperature increase.

Original languageEnglish (US)
Article number085001
JournalModelling and Simulation in Materials Science and Engineering
Volume16
Issue number8
DOIs
StatePublished - Dec 2008

Fingerprint

Aluminum Oxide
Adhesives
Molecular Dynamics
adhesives
Molecular dynamics
slabs
Alumina
Metals
molecular dynamics
Hematite
aluminum oxides
Aluminum
Discrete Fourier transforms
Tensile stress
metals
Density functional theory
Welds
Wear of materials
hematite
tensile stress

ASJC Scopus subject areas

  • Modeling and Simulation
  • Condensed Matter Physics
  • Materials Science(all)
  • Mechanics of Materials
  • Computer Science Applications

Cite this

@article{696027602e644cc7bc006caf26e40b4a,
title = "Adhesive metal transfer at the Al(1 1 1)/α-Fe2o 3(0 0 0 1) interface: A study with ab initio molecular dynamics",
abstract = "Ab initio molecular dynamics based on density functional theory (DFT-GGA) is used to explore the reaction at the clean Al(1 1 1) and hematite [α-Fe2O3(0 0 0 1)] interface. Contact of the Fe 2O3 slab with the Al slab results in a thermit reaction to form an amorphous alumina in the interfacial area, which welds two slabs together. The subsequent application of a tensile stress results in the removal of the amorphous alumina from the aluminum substrate (adhesive wear). The overall reaction is highly exothermic and results in a large temperature increase.",
author = "Jun Zhong and James Adams",
year = "2008",
month = "12",
doi = "10.1088/0965-0393/16/8/085001",
language = "English (US)",
volume = "16",
journal = "Modelling and Simulation in Materials Science and Engineering",
issn = "0965-0393",
publisher = "IOP Publishing Ltd.",
number = "8",

}

TY - JOUR

T1 - Adhesive metal transfer at the Al(1 1 1)/α-Fe2o 3(0 0 0 1) interface

T2 - A study with ab initio molecular dynamics

AU - Zhong, Jun

AU - Adams, James

PY - 2008/12

Y1 - 2008/12

N2 - Ab initio molecular dynamics based on density functional theory (DFT-GGA) is used to explore the reaction at the clean Al(1 1 1) and hematite [α-Fe2O3(0 0 0 1)] interface. Contact of the Fe 2O3 slab with the Al slab results in a thermit reaction to form an amorphous alumina in the interfacial area, which welds two slabs together. The subsequent application of a tensile stress results in the removal of the amorphous alumina from the aluminum substrate (adhesive wear). The overall reaction is highly exothermic and results in a large temperature increase.

AB - Ab initio molecular dynamics based on density functional theory (DFT-GGA) is used to explore the reaction at the clean Al(1 1 1) and hematite [α-Fe2O3(0 0 0 1)] interface. Contact of the Fe 2O3 slab with the Al slab results in a thermit reaction to form an amorphous alumina in the interfacial area, which welds two slabs together. The subsequent application of a tensile stress results in the removal of the amorphous alumina from the aluminum substrate (adhesive wear). The overall reaction is highly exothermic and results in a large temperature increase.

UR - http://www.scopus.com/inward/record.url?scp=77958075757&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=77958075757&partnerID=8YFLogxK

U2 - 10.1088/0965-0393/16/8/085001

DO - 10.1088/0965-0393/16/8/085001

M3 - Article

VL - 16

JO - Modelling and Simulation in Materials Science and Engineering

JF - Modelling and Simulation in Materials Science and Engineering

SN - 0965-0393

IS - 8

M1 - 085001

ER -