Molecular dynamics simulation of calcium diffusion in the calcium alumino-silicate intergranular films between different alumina grains

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Molecular dynamics computer simulations were used to study diffusion of calcium ions in calcium alumino-silicate (CAS) intergranular films (IGFs) connecting two differently oriented alumina crystals. Diffusion coefficients and the activation energy for Ca diffusion in different parts of the IGF were calculated over four different IGF systems. The simulation results show that the diffusion coefficients adjacent to the interfaces are smaller and the activation energies are much higher than those in the interior of the IGF and in bulk glasses. Ca diffusion is greatly affected by the ordered structures at the basal and prism interfaces, while it is only slightly affected in the interior of the IGF in comparison to bulk glass behavior. The activation energies for Ca diffusion in the bulk-simulated glasses are similar to that found experimentally and slightly lower in the interior of the same composition IGF. The results suggest that Ca transport is mainly though the interior of the IGF and implies that diffusion would be significantly inhibited by sufficiently thin IGFs.

Original languageEnglish
Pages (from-to)3162-3169
Number of pages8
JournalJournal of the American Ceramic Society
Volume88
Issue number11
DOIs
Publication statusPublished - Nov 2005

Fingerprint

Calcium silicate
Aluminum Oxide
Molecular dynamics
Calcium
Alumina
Computer simulation
Activation energy
Glass
Prisms
Ions
Thin films
Crystals
Chemical analysis

ASJC Scopus subject areas

  • Ceramics and Composites

Cite this

@article{8ebd76800d5f495fb06b8c145e09b7b7,
title = "Molecular dynamics simulation of calcium diffusion in the calcium alumino-silicate intergranular films between different alumina grains",
abstract = "Molecular dynamics computer simulations were used to study diffusion of calcium ions in calcium alumino-silicate (CAS) intergranular films (IGFs) connecting two differently oriented alumina crystals. Diffusion coefficients and the activation energy for Ca diffusion in different parts of the IGF were calculated over four different IGF systems. The simulation results show that the diffusion coefficients adjacent to the interfaces are smaller and the activation energies are much higher than those in the interior of the IGF and in bulk glasses. Ca diffusion is greatly affected by the ordered structures at the basal and prism interfaces, while it is only slightly affected in the interior of the IGF in comparison to bulk glass behavior. The activation energies for Ca diffusion in the bulk-simulated glasses are similar to that found experimentally and slightly lower in the interior of the same composition IGF. The results suggest that Ca transport is mainly though the interior of the IGF and implies that diffusion would be significantly inhibited by sufficiently thin IGFs.",
author = "S. Zhang and Steve Garofalini",
year = "2005",
month = "11",
doi = "10.1111/j.1551-2916.2005.00563.x",
language = "English",
volume = "88",
pages = "3162--3169",
journal = "Journal of the American Ceramic Society",
issn = "0002-7820",
publisher = "Wiley-Blackwell",
number = "11",

}

TY - JOUR

T1 - Molecular dynamics simulation of calcium diffusion in the calcium alumino-silicate intergranular films between different alumina grains

AU - Zhang, S.

AU - Garofalini, Steve

PY - 2005/11

Y1 - 2005/11

N2 - Molecular dynamics computer simulations were used to study diffusion of calcium ions in calcium alumino-silicate (CAS) intergranular films (IGFs) connecting two differently oriented alumina crystals. Diffusion coefficients and the activation energy for Ca diffusion in different parts of the IGF were calculated over four different IGF systems. The simulation results show that the diffusion coefficients adjacent to the interfaces are smaller and the activation energies are much higher than those in the interior of the IGF and in bulk glasses. Ca diffusion is greatly affected by the ordered structures at the basal and prism interfaces, while it is only slightly affected in the interior of the IGF in comparison to bulk glass behavior. The activation energies for Ca diffusion in the bulk-simulated glasses are similar to that found experimentally and slightly lower in the interior of the same composition IGF. The results suggest that Ca transport is mainly though the interior of the IGF and implies that diffusion would be significantly inhibited by sufficiently thin IGFs.

AB - Molecular dynamics computer simulations were used to study diffusion of calcium ions in calcium alumino-silicate (CAS) intergranular films (IGFs) connecting two differently oriented alumina crystals. Diffusion coefficients and the activation energy for Ca diffusion in different parts of the IGF were calculated over four different IGF systems. The simulation results show that the diffusion coefficients adjacent to the interfaces are smaller and the activation energies are much higher than those in the interior of the IGF and in bulk glasses. Ca diffusion is greatly affected by the ordered structures at the basal and prism interfaces, while it is only slightly affected in the interior of the IGF in comparison to bulk glass behavior. The activation energies for Ca diffusion in the bulk-simulated glasses are similar to that found experimentally and slightly lower in the interior of the same composition IGF. The results suggest that Ca transport is mainly though the interior of the IGF and implies that diffusion would be significantly inhibited by sufficiently thin IGFs.

UR - http://www.scopus.com/inward/record.url?scp=33745398326&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33745398326&partnerID=8YFLogxK

U2 - 10.1111/j.1551-2916.2005.00563.x

DO - 10.1111/j.1551-2916.2005.00563.x

M3 - Article

VL - 88

SP - 3162

EP - 3169

JO - Journal of the American Ceramic Society

JF - Journal of the American Ceramic Society

SN - 0002-7820

IS - 11

ER -