The Library
Insight into liquid polymorphism from the complex phase behavior of a simple model
Tools
Bartók, Albert P., Hantal, György and Pártay, Lívia B. (2021) Insight into liquid polymorphism from the complex phase behavior of a simple model. Physical Review Letters, 127 (1). doi:10.1103/PhysRevLett.127.015701 ISSN 0031-9007.
|
PDF
WRAP-liquid-polymorphism-complex-phase-behaviour-simple-model-VOR-Bartok-2021.pdf - Published Version - Requires a PDF viewer. Download (1878Kb) | Preview |
|
|
PDF
WRAP-Insight-liquid-polymorphism-complex-phase-behaviour-simple-model-2021.pdf - Accepted Version - Requires a PDF viewer. Download (3938Kb) | Preview |
Official URL: https://doi.org/10.1103/PhysRevLett.127.015701
Abstract
We systematically explored the phase behavior of the hard-core two-scale ramp model suggested by Jagla [Phys. Rev. E 63, 061501 (2001)] using a combination of the nested sampling and free energy methods. The sampling revealed that the phase diagram of the Jagla potential is significantly richer than previously anticipated, and we identified a family of new crystalline structures, which is stable over vast regions in the phase diagram. We showed that the new melting line is located at considerably higher temperature than the boundary between the low- and high-density liquid phases, which was previously suggested to lie in a thermodynamically stable region. The newly identified crystalline phases show unexpectedly complex structural features, some of which are shared with the high-pressure ice VI phase.
Item Type: | Journal Article | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Subjects: | Q Science > QD Chemistry | ||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||||||
Library of Congress Subject Headings (LCSH): | Polymorphism (Crystallography), Liquids | ||||||||||||
Journal or Publication Title: | Physical Review Letters | ||||||||||||
Publisher: | American Physical Society | ||||||||||||
ISSN: | 0031-9007 | ||||||||||||
Official Date: | 2 July 2021 | ||||||||||||
Dates: |
|
||||||||||||
Volume: | 127 | ||||||||||||
Number: | 1 | ||||||||||||
DOI: | 10.1103/PhysRevLett.127.015701 | ||||||||||||
Status: | Peer Reviewed | ||||||||||||
Publication Status: | Published | ||||||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||||||
Copyright Holders: | American Physical Society | ||||||||||||
Date of first compliant deposit: | 28 May 2021 | ||||||||||||
Date of first compliant Open Access: | 1 June 2021 | ||||||||||||
RIOXX Funder/Project Grant: |
|
Request changes or add full text files to a record
Repository staff actions (login required)
View Item |
Downloads
Downloads per month over past year