Molecular dynamics computer simulations of calcium-alumino-silicate intergranular films between the basal and prism planes of α-Al2O3

Steve Garofalini, Shenghong Zhang

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

8 Citations (Scopus)

Abstract

Molecular dynamics computer simulations using a robust multibody potential were used to study the structure of the intergranular films (IGFs) formed between two different crystallographic orientations of α-Al2O3 crystals. The simulations show a localized ordering of the IGF at the interface of both the basal and prism planes caused by preferential adsorption of specific ions from the IGF onto the crystal planes. However, the results of the adsorption have significantly different effects on crystal growth of the specific orientations. The preferential adsorption of Ca ions from the IGF onto the (0001) surface inhibit growth in the 〈0001〉 direction. However, Ca does not affect adsorption of O and Al from the IGF onto the (112̄0) surface and potential growth of this orientation in the 〈1120〉 direction. The results are consistent with experimental data regarding anisotropic grain growth in this system and provide an atomistic view of this behavior.

Original languageEnglish
Title of host publicationMaterials Research Society Symposium - Proceedings
EditorsK.B. Alexander, C.B. Carter, R.W. Grimes, X Pan, T.E. Wood
Pages191-200
Number of pages10
Volume751
Publication statusPublished - 2003
EventStructure-Property Relationships of Oxide Surfaces and Interfaces II - Boston, MA, United States
Duration: Dec 2 2002Dec 3 2002

Other

OtherStructure-Property Relationships of Oxide Surfaces and Interfaces II
CountryUnited States
CityBoston, MA
Period12/2/0212/3/02

Fingerprint

Calcium silicate
Prisms
Molecular dynamics
Computer simulation
Adsorption
Crystal orientation
Ions
Crystals
Crystallization
Grain growth
Crystal growth

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Garofalini, S., & Zhang, S. (2003). Molecular dynamics computer simulations of calcium-alumino-silicate intergranular films between the basal and prism planes of α-Al2O3 . In K. B. Alexander, C. B. Carter, R. W. Grimes, X. Pan, & T. E. Wood (Eds.), Materials Research Society Symposium - Proceedings (Vol. 751, pp. 191-200)

Molecular dynamics computer simulations of calcium-alumino-silicate intergranular films between the basal and prism planes of α-Al2O3 . / Garofalini, Steve; Zhang, Shenghong.

Materials Research Society Symposium - Proceedings. ed. / K.B. Alexander; C.B. Carter; R.W. Grimes; X Pan; T.E. Wood. Vol. 751 2003. p. 191-200.

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

Garofalini, S & Zhang, S 2003, Molecular dynamics computer simulations of calcium-alumino-silicate intergranular films between the basal and prism planes of α-Al2O3 . in KB Alexander, CB Carter, RW Grimes, X Pan & TE Wood (eds), Materials Research Society Symposium - Proceedings. vol. 751, pp. 191-200, Structure-Property Relationships of Oxide Surfaces and Interfaces II, Boston, MA, United States, 12/2/02.
Garofalini S, Zhang S. Molecular dynamics computer simulations of calcium-alumino-silicate intergranular films between the basal and prism planes of α-Al2O3 . In Alexander KB, Carter CB, Grimes RW, Pan X, Wood TE, editors, Materials Research Society Symposium - Proceedings. Vol. 751. 2003. p. 191-200
Garofalini, Steve ; Zhang, Shenghong. / Molecular dynamics computer simulations of calcium-alumino-silicate intergranular films between the basal and prism planes of α-Al2O3 . Materials Research Society Symposium - Proceedings. editor / K.B. Alexander ; C.B. Carter ; R.W. Grimes ; X Pan ; T.E. Wood. Vol. 751 2003. pp. 191-200
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