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Molecular dynamics simulation of Al grain mixing in Fe/Ni matrices and its influence on oxidation
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10.1063/1.4812387
/content/aip/journal/jap/114/2/10.1063/1.4812387
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/2/10.1063/1.4812387

Figures

Image of FIG. 1.
FIG. 1.

Potential energy (a) and volume (b) vs. temperature for Fe matrix structures during heating.

Image of FIG. 2.
FIG. 2.

Potential energy (a) and volume (b) vs. temperature for Ni matrix structures during heating.

Image of FIG. 3.
FIG. 3.

Mean atomic hydrostatic stress [Å·atm] vs. time for 1/8 Al grain Fe matrix structures during heating.

Image of FIG. 4.
FIG. 4.

Mean atomic hydrostatic stress [Å·atm] vs. time for 1/8 Al grain Ni matrix structures during heating.

Image of FIG. 5.
FIG. 5.

Potential energy (a) and volume (b) vs. temperature for 1 Al grain Fe matrix structure during heating and cooling.

Image of FIG. 6.
FIG. 6.

Potential energy (a) and volume (b) vs. temperature for 1 Al grain Ni matrix structure during heating and cooling.

Image of FIG. 7.
FIG. 7.

Fe matrix/1 Al grain structure oxidation simulation snapshots (Fe—black, Al—grey, O—red).

Image of FIG. 8.
FIG. 8.

Ni matrix/1 Al grain structure oxidation simulation snapshots (Ni—black, Al—grey, O—red).

Image of FIG. 9.
FIG. 9.

Strain energy [kcal/mol] distribution for Fe (1 grain (a), 8 grains (c)) and Ni (1 grain (b), 8 grains (d)) matrix structures in the initial configuration at 300 K.

Image of FIG. 10.
FIG. 10.

Strain energy [kcal/mol] distribution for 1 Al grain in Fe matrix structure at different temperatures during heating.

Image of FIG. 11.
FIG. 11.

Strain energy [kcal/mol] distribution for 8 Al grains in Fe matrix structure at different temperatures during heating.

Image of FIG. 12.
FIG. 12.

Strain energy [kcal/mol] distribution for 1 Al grain in Ni matrix structure at different temperatures during heating.

Image of FIG. 13.
FIG. 13.

Strain energy [kcal/mol] distribution for 8 Al grains in Ni matrix structure at different temperatures during heating.

Image of FIG. 14.
FIG. 14.

Atomic hydrostatic stress [10·Å·atm] distribution for 1 Al grain in Fe matrix structure at different temperatures during heating.

Image of FIG. 15.
FIG. 15.

Atomic hydrostatic stress [10·Å·atm] distribution for 8 Al grains in Fe matrix structure at different temperatures during heating.

Image of FIG. 16.
FIG. 16.

Atomic hydrostatic stress [10·Å·atm] distribution for 1 Al grain in Ni matrix structure at different temperatures during heating.

Image of FIG. 17.
FIG. 17.

Atomic hydrostatic stress [10·Å·atm] distribution for 8 Al grains in Ni matrix structure at different temperatures during heating.

Image of FIG. 18.
FIG. 18.

RDF of Al-Al (a), Fe-Fe (b), Fe-Al (c), and IRDF of Fe-Al (d) for 1 Al grain in Fe matrix structure during heating.

Image of FIG. 19.
FIG. 19.

RDF of Al-Al (a), Fe-Fe (b), Fe-Al (c), and IRDF of Fe-Al (d) for 8 Al grains in Fe matrix structure during heating.

Image of FIG. 20.
FIG. 20.

RDF of Al-Al (a), Ni-Ni (b), Ni-Al (c), and IRDF of Ni-Al (d) for 1 Al grain in Ni matrix structure during heating.

Image of FIG. 21.
FIG. 21.

RDF of Al-Al (a), Ni-Ni (b), Ni-Al (c), and IRDF of Ni-Al (d) for 8 Al grains in Ni matrix structure during heating.

Image of FIG. 22.
FIG. 22.

Standard deviation of atomic hydrostatic stress [A·atm] vs. time for 1/8 Al grain Fe matrix structures during heating.

Image of FIG. 23.
FIG. 23.

Standard deviation of atomic hydrostatic stress [A·atm] vs. time for 1/8 Al grain Ni matrix structures during heating.

Image of FIG. 24.
FIG. 24.

Molten Fe matrix structure configuration snapshots before (1701K (a)) and after (1325 K (b)) solidification (Fe—orange, Al—grey).

Image of FIG. 25.
FIG. 25.

Molten Ni matrix structure configuration snapshots before (1515K (a)) and after (1084 K (b)) solidification (Ni—green, Al—grey).

Image of FIG. 26.
FIG. 26.

RDF of Al-Al (a), Fe-Fe (b), Fe-Al (c), and IRDF of Fe-Al (d) for molten 1 Al grain in Fe matrix structure during cooling.

Image of FIG. 27.
FIG. 27.

RDF of Al-Al (a), Ni-Ni (b), Ni-Al (c), and IRDF of Ni-Al (d) for molten 1 Al grain in Ni matrix structure during cooling.

Tables

Generic image for table
Table I.

Atomic percentage of Al in Fe/Ni-Al matrix/grain structures.

Generic image for table
Table II.

Characteristic temperatures and bond distances of Ni, Fe, and Al.

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/content/aip/journal/jap/114/2/10.1063/1.4812387
2013-07-08
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular dynamics simulation of Al grain mixing in Fe/Ni matrices and its influence on oxidation
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/2/10.1063/1.4812387
10.1063/1.4812387
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