The EXP pair-potential system. III. Thermodynamic phase diagram

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

This paper determines the thermodynamic phase diagram of the EXP system of particles interacting by the purely repulsive exponential pair potential. The solid phase is face-centered cubic (fcc) at low densities and pressures. At higher densities and pressures, the solid phase is body-centered cubic (bcc) with a re-entrant liquid phase at the highest pressures simulated. The investigation first identifies the phase diagram at zero temperature at which the following four crystal structures are considered: fcc, bcc, hexagonal close packed, and cubic diamond. There is a T = 0 phase transition at pressure 2.651 × 10−3 with the thermodynamically stable structure being fcc below and bcc above this pressure. The densities of the two crystal structures at the phase transition are 1.7469 × 10−2 (fcc) and 1.7471 × 10−2 (bcc). At finite temperatures, the fcc–bcc, fcc-liquid, and bcc-liquid coexistence lines are determined by numerical integration of the Clausius–Clapeyron equation and validated by interface-pinning simulations at selected state points. The bcc-fcc phase transition is a weak first-order transition. The liquid-fcc–bcc triple point, which is determined by the interface-pinning method, has temperature 5.9 × 10−5 and pressure 2.5 × 10−6; the triple-point densities are 1.556 × 10−3 (liquid), 1.583 × 10−3 (bcc), and 1.587 × 10−3 (fcc).
Original languageEnglish
Article number174501
JournalJournal of Chemical Physics
Volume2019
Issue number150
Number of pages9
ISSN0021-9606
DOIs
Publication statusPublished - 3 May 2019

Cite this

@article{145061bfefbb4f03976ad8cb423cbc7e,
title = "The EXP pair-potential system. III. Thermodynamic phase diagram",
abstract = "This paper determines the thermodynamic phase diagram of the EXP system of particles interacting by the purely repulsive exponential pair potential. The solid phase is face-centered cubic (fcc) at low densities and pressures. At higher densities and pressures, the solid phase is body-centered cubic (bcc) with a re-entrant liquid phase at the highest pressures simulated. The investigation first identifies the phase diagram at zero temperature at which the following four crystal structures are considered: fcc, bcc, hexagonal close packed, and cubic diamond. There is a T = 0 phase transition at pressure 2.651 × 10−3 with the thermodynamically stable structure being fcc below and bcc above this pressure. The densities of the two crystal structures at the phase transition are 1.7469 × 10−2 (fcc) and 1.7471 × 10−2 (bcc). At finite temperatures, the fcc–bcc, fcc-liquid, and bcc-liquid coexistence lines are determined by numerical integration of the Clausius–Clapeyron equation and validated by interface-pinning simulations at selected state points. The bcc-fcc phase transition is a weak first-order transition. The liquid-fcc–bcc triple point, which is determined by the interface-pinning method, has temperature 5.9 × 10−5 and pressure 2.5 × 10−6; the triple-point densities are 1.556 × 10−3 (liquid), 1.583 × 10−3 (bcc), and 1.587 × 10−3 (fcc).",
author = "Pedersen, {Ulf R{\o}rb{\ae}k} and Bacher, {Andreas Kvist} and Thomas Schr{\o}der and Jeppe Dyre",
year = "2019",
month = "5",
day = "3",
doi = "10.1063/1.5094395",
language = "English",
volume = "2019",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
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The EXP pair-potential system. III. Thermodynamic phase diagram. / Pedersen, Ulf Rørbæk; Bacher, Andreas Kvist; Schrøder, Thomas; Dyre, Jeppe.

In: Journal of Chemical Physics, Vol. 2019, No. 150, 174501, 03.05.2019.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - The EXP pair-potential system. III. Thermodynamic phase diagram

AU - Pedersen, Ulf Rørbæk

AU - Bacher, Andreas Kvist

AU - Schrøder, Thomas

AU - Dyre, Jeppe

PY - 2019/5/3

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N2 - This paper determines the thermodynamic phase diagram of the EXP system of particles interacting by the purely repulsive exponential pair potential. The solid phase is face-centered cubic (fcc) at low densities and pressures. At higher densities and pressures, the solid phase is body-centered cubic (bcc) with a re-entrant liquid phase at the highest pressures simulated. The investigation first identifies the phase diagram at zero temperature at which the following four crystal structures are considered: fcc, bcc, hexagonal close packed, and cubic diamond. There is a T = 0 phase transition at pressure 2.651 × 10−3 with the thermodynamically stable structure being fcc below and bcc above this pressure. The densities of the two crystal structures at the phase transition are 1.7469 × 10−2 (fcc) and 1.7471 × 10−2 (bcc). At finite temperatures, the fcc–bcc, fcc-liquid, and bcc-liquid coexistence lines are determined by numerical integration of the Clausius–Clapeyron equation and validated by interface-pinning simulations at selected state points. The bcc-fcc phase transition is a weak first-order transition. The liquid-fcc–bcc triple point, which is determined by the interface-pinning method, has temperature 5.9 × 10−5 and pressure 2.5 × 10−6; the triple-point densities are 1.556 × 10−3 (liquid), 1.583 × 10−3 (bcc), and 1.587 × 10−3 (fcc).

AB - This paper determines the thermodynamic phase diagram of the EXP system of particles interacting by the purely repulsive exponential pair potential. The solid phase is face-centered cubic (fcc) at low densities and pressures. At higher densities and pressures, the solid phase is body-centered cubic (bcc) with a re-entrant liquid phase at the highest pressures simulated. The investigation first identifies the phase diagram at zero temperature at which the following four crystal structures are considered: fcc, bcc, hexagonal close packed, and cubic diamond. There is a T = 0 phase transition at pressure 2.651 × 10−3 with the thermodynamically stable structure being fcc below and bcc above this pressure. The densities of the two crystal structures at the phase transition are 1.7469 × 10−2 (fcc) and 1.7471 × 10−2 (bcc). At finite temperatures, the fcc–bcc, fcc-liquid, and bcc-liquid coexistence lines are determined by numerical integration of the Clausius–Clapeyron equation and validated by interface-pinning simulations at selected state points. The bcc-fcc phase transition is a weak first-order transition. The liquid-fcc–bcc triple point, which is determined by the interface-pinning method, has temperature 5.9 × 10−5 and pressure 2.5 × 10−6; the triple-point densities are 1.556 × 10−3 (liquid), 1.583 × 10−3 (bcc), and 1.587 × 10−3 (fcc).

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