Molecular dynamics simulation of yttria-stabilized zirconia between 300 and 2000 K

Research output: Contribution to journalConference article

37 Citations (Scopus)

Abstract

The lattice structure, dynamic and thermal properties of yttria-stabilized zirconia (YSZ) have been investigated by molecular dynamics (MD) simulation between 300 and 2000 K using the Born-Mayer-Huggins interatomic potential. The lattice constant of YSZ with cubic structure increased with temperature and yttria content, and was in good agreement with the one experimentally obtained. The self-diffusion coefficient of O2- ion was much larger than those of Zr4+ and Y3+ ions, and decreased with increasing yttria content. The constant-pressure heat capacity, which was the sum of harmonic and anharmonic terms obtained by the MD simulation, was compared with the experimental data.

Original languageEnglish
Pages (from-to)67-73
Number of pages7
JournalJournal of Molecular Liquids
Volume113
Issue number1-3
DOIs
Publication statusPublished - Aug 15 2004
Event17th IUPAC Conference on Chemical Thermodynamics - Rostock, Germany
Duration: Jul 28 2002Aug 2 2002

Fingerprint

Yttrium oxide
Yttria stabilized zirconia
yttria-stabilized zirconia
Molecular dynamics
Ions
molecular dynamics
Computer simulation
dynamic characteristics
Lattice constants
Specific heat
ions
Thermodynamic properties
diffusion coefficient
simulation
thermodynamic properties
specific heat
harmonics
Temperature
temperature
yttria

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Cite this

Molecular dynamics simulation of yttria-stabilized zirconia between 300 and 2000 K. / Arima, Tatsumi; Fukuyo, K.; Idemitsu, Kazuya; Inagaki, Yaohiro.

In: Journal of Molecular Liquids, Vol. 113, No. 1-3, 15.08.2004, p. 67-73.

Research output: Contribution to journalConference article

@article{3162739df7c141aa870fe6f45f69102d,
title = "Molecular dynamics simulation of yttria-stabilized zirconia between 300 and 2000 K",
abstract = "The lattice structure, dynamic and thermal properties of yttria-stabilized zirconia (YSZ) have been investigated by molecular dynamics (MD) simulation between 300 and 2000 K using the Born-Mayer-Huggins interatomic potential. The lattice constant of YSZ with cubic structure increased with temperature and yttria content, and was in good agreement with the one experimentally obtained. The self-diffusion coefficient of O2- ion was much larger than those of Zr4+ and Y3+ ions, and decreased with increasing yttria content. The constant-pressure heat capacity, which was the sum of harmonic and anharmonic terms obtained by the MD simulation, was compared with the experimental data.",
author = "Tatsumi Arima and K. Fukuyo and Kazuya Idemitsu and Yaohiro Inagaki",
year = "2004",
month = "8",
day = "15",
doi = "10.1016/j.molliq.2004.02.038",
language = "English",
volume = "113",
pages = "67--73",
journal = "Journal of Molecular Liquids",
issn = "0167-7322",
publisher = "Elsevier",
number = "1-3",

}

TY - JOUR

T1 - Molecular dynamics simulation of yttria-stabilized zirconia between 300 and 2000 K

AU - Arima, Tatsumi

AU - Fukuyo, K.

AU - Idemitsu, Kazuya

AU - Inagaki, Yaohiro

PY - 2004/8/15

Y1 - 2004/8/15

N2 - The lattice structure, dynamic and thermal properties of yttria-stabilized zirconia (YSZ) have been investigated by molecular dynamics (MD) simulation between 300 and 2000 K using the Born-Mayer-Huggins interatomic potential. The lattice constant of YSZ with cubic structure increased with temperature and yttria content, and was in good agreement with the one experimentally obtained. The self-diffusion coefficient of O2- ion was much larger than those of Zr4+ and Y3+ ions, and decreased with increasing yttria content. The constant-pressure heat capacity, which was the sum of harmonic and anharmonic terms obtained by the MD simulation, was compared with the experimental data.

AB - The lattice structure, dynamic and thermal properties of yttria-stabilized zirconia (YSZ) have been investigated by molecular dynamics (MD) simulation between 300 and 2000 K using the Born-Mayer-Huggins interatomic potential. The lattice constant of YSZ with cubic structure increased with temperature and yttria content, and was in good agreement with the one experimentally obtained. The self-diffusion coefficient of O2- ion was much larger than those of Zr4+ and Y3+ ions, and decreased with increasing yttria content. The constant-pressure heat capacity, which was the sum of harmonic and anharmonic terms obtained by the MD simulation, was compared with the experimental data.

UR - http://www.scopus.com/inward/record.url?scp=2942527320&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=2942527320&partnerID=8YFLogxK

U2 - 10.1016/j.molliq.2004.02.038

DO - 10.1016/j.molliq.2004.02.038

M3 - Conference article

VL - 113

SP - 67

EP - 73

JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

SN - 0167-7322

IS - 1-3

ER -