Ab initio multiscale modeling of alloy surface segregation

Hyunwook Kwak, Yun Kyung Shin, Adri Van Duin, Alex V. Vasenkov

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Ab initio multiscale model for segregation at alloy surfaces was formulated by bridging the gap between first-principles DFT and large-scale MD-MC hybrid scheme with reactive force field formalism. The model enables first-principles-based quantitative prediction of large-scale composition change on alloy surfaces at different temperatures. Feasibility of the model is demonstrated by examining FeAl binary alloy surfaces with its surface composition change at several annealing temperatures. DFT total energy analysis confirms the qualitative segregation trend reported from the literature. The predictions from the multiscale segregation model are directly compared with experimental observations from the literature. The extendibility of the modeling framework towards ab initio predictions for multi-component alloy segregation behavior is also discussed.

Original languageEnglish (US)
Title of host publicationMaterials Science and Technology Conference and Exhibition 2012, MS and T 2012
Pages662-668
Number of pages7
Volume1
StatePublished - Dec 1 2012
EventMaterials Science and Technology Conference and Exhibition 2012, MS and T 2012 - Pittsburgh, PA, United States
Duration: Oct 7 2012Oct 11 2012

Other

OtherMaterials Science and Technology Conference and Exhibition 2012, MS and T 2012
CountryUnited States
CityPittsburgh, PA
Period10/7/1210/11/12

Fingerprint

Surface segregation
Discrete Fourier transforms
Binary alloys
Surface structure
Annealing
Temperature
Chemical analysis

All Science Journal Classification (ASJC) codes

  • Materials Science (miscellaneous)

Cite this

Kwak, H., Kyung Shin, Y., Van Duin, A., & Vasenkov, A. V. (2012). Ab initio multiscale modeling of alloy surface segregation. In Materials Science and Technology Conference and Exhibition 2012, MS and T 2012 (Vol. 1, pp. 662-668)
Kwak, Hyunwook ; Kyung Shin, Yun ; Van Duin, Adri ; Vasenkov, Alex V. / Ab initio multiscale modeling of alloy surface segregation. Materials Science and Technology Conference and Exhibition 2012, MS and T 2012. Vol. 1 2012. pp. 662-668
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Kwak, H, Kyung Shin, Y, Van Duin, A & Vasenkov, AV 2012, Ab initio multiscale modeling of alloy surface segregation. in Materials Science and Technology Conference and Exhibition 2012, MS and T 2012. vol. 1, pp. 662-668, Materials Science and Technology Conference and Exhibition 2012, MS and T 2012, Pittsburgh, PA, United States, 10/7/12.

Ab initio multiscale modeling of alloy surface segregation. / Kwak, Hyunwook; Kyung Shin, Yun; Van Duin, Adri; Vasenkov, Alex V.

Materials Science and Technology Conference and Exhibition 2012, MS and T 2012. Vol. 1 2012. p. 662-668.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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Kwak H, Kyung Shin Y, Van Duin A, Vasenkov AV. Ab initio multiscale modeling of alloy surface segregation. In Materials Science and Technology Conference and Exhibition 2012, MS and T 2012. Vol. 1. 2012. p. 662-668