Glass formation in simple ionic systems via constant pressure molecular dynamics

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

doi:10.1063/1.456218

Glass formation in simple ionic systems via constant pressure molecular dynamics

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

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

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 language	English (US)
Pages (from-to)	7384-7394
Number of pages	11
Journal	The Journal of chemical physics
Volume	90
Issue number	12
DOIs	https://doi.org/10.1063/1.456218
State	Published - 1989

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1063/1.456218

Cite this

@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",

doi = "10.1063/1.456218",

language = "English (US)",

volume = "90",

pages = "7384--7394",

journal = "The Journal of chemical physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

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

U2 - 10.1063/1.456218

DO - 10.1063/1.456218

M3 - Article

AN - SCOPUS:36549094306

SN - 0021-9606

VL - 90

SP - 7384

EP - 7394

JO - The Journal of chemical physics

JF - The Journal of chemical physics

IS - 12

ER -

Glass formation in simple ionic systems via constant pressure molecular dynamics

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this