Glass formation in simple ionic systems via constant pressure molecular dynamics

Prashant N. Kumta, Pierre A Deymier, Subhash H. Risbud

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The utility of constant pressure molecular dynamics (MD) in studies of glass formation is demonstrated by choosing NaCl and ZnCl2 as examples of MX and MX2 salts. Rigid ion pair potentials have been used to model the two salts. Results of these simulations are in good agreement with general glass formation principles. The effect of the interatomic potential on the glass transition and the cooling rate on glass formation in both the salts is reported. The parameter characterizing the inertia of the borders of the MD simulation cell has a strong influence on the glass transition temperature.

Original languageEnglish (US)
Pages (from-to)7384-7394
Number of pages11
JournalThe Journal of Chemical Physics
Volume90
Issue number12
StatePublished - 1989

Fingerprint

Molecular dynamics
Salts
molecular dynamics
Glass
glass
salts
Glass transition
borders
inertia
Ions
glass transition temperature
Cooling
simulation
Computer simulation
cooling
cells
ions
Glass transition temperature

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Glass formation in simple ionic systems via constant pressure molecular dynamics. / Kumta, Prashant N.; Deymier, Pierre A; Risbud, Subhash H.

In: The Journal of Chemical Physics, Vol. 90, No. 12, 1989, p. 7384-7394.

Research output: Contribution to journalArticle

Kumta, Prashant N. ; Deymier, Pierre A ; Risbud, Subhash H. / Glass formation in simple ionic systems via constant pressure molecular dynamics. In: The Journal of Chemical Physics. 1989 ; Vol. 90, No. 12. pp. 7384-7394.
@article{1bad506cbffc414f9deda32e7452ccb1,
title = "Glass formation in simple ionic systems via constant pressure molecular dynamics",
abstract = "The utility of constant pressure molecular dynamics (MD) in studies of glass formation is demonstrated by choosing NaCl and ZnCl2 as examples of MX and MX2 salts. Rigid ion pair potentials have been used to model the two salts. Results of these simulations are in good agreement with general glass formation principles. The effect of the interatomic potential on the glass transition and the cooling rate on glass formation in both the salts is reported. The parameter characterizing the inertia of the borders of the MD simulation cell has a strong influence on the glass transition temperature.",
author = "Kumta, {Prashant N.} and Deymier, {Pierre A} and Risbud, {Subhash H.}",
year = "1989",
language = "English (US)",
volume = "90",
pages = "7384--7394",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "12",

}

TY - JOUR

T1 - Glass formation in simple ionic systems via constant pressure molecular dynamics

AU - Kumta, Prashant N.

AU - Deymier, Pierre A

AU - Risbud, Subhash H.

PY - 1989

Y1 - 1989

N2 - The utility of constant pressure molecular dynamics (MD) in studies of glass formation is demonstrated by choosing NaCl and ZnCl2 as examples of MX and MX2 salts. Rigid ion pair potentials have been used to model the two salts. Results of these simulations are in good agreement with general glass formation principles. The effect of the interatomic potential on the glass transition and the cooling rate on glass formation in both the salts is reported. The parameter characterizing the inertia of the borders of the MD simulation cell has a strong influence on the glass transition temperature.

AB - The utility of constant pressure molecular dynamics (MD) in studies of glass formation is demonstrated by choosing NaCl and ZnCl2 as examples of MX and MX2 salts. Rigid ion pair potentials have been used to model the two salts. Results of these simulations are in good agreement with general glass formation principles. The effect of the interatomic potential on the glass transition and the cooling rate on glass formation in both the salts is reported. The parameter characterizing the inertia of the borders of the MD simulation cell has a strong influence on the glass transition temperature.

UR - http://www.scopus.com/inward/record.url?scp=36549094306&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=36549094306&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:36549094306

VL - 90

SP - 7384

EP - 7394

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 12

ER -