From the Ising model and the Lennard-Jones fluid to water and the iron-carbon system, phase diagrams are an indispensable tool to understand phase equilibria. Despite the effort of the simulation community, the calculation of a large portion of a phase diagram using computer simulation is still today a significant challenge. Here, we propose a method to calculate phase diagrams involving liquid and solid phases by the reversible transformation of the liquid and the solid. To this end, we introduce an order parameter that breaks the rotational symmetry and we leverage our recently introduced method to sample the multithermal-multibaric ensemble. In this way, in a single molecular dynamics simulation, we are able to compute the liquid-solid coexistence line for entire regions of the temperature and pressure phase diagram. We apply our approach to the bcc-liquid phase diagram of sodium and the fcc-bcc-liquid phase diagram of aluminum.
Skip Nav Destination
Calculation of phase diagrams in the multithermal-multibaric ensemble
,
Article navigation
28 June 2019
Research Article|
June 28 2019
Calculation of phase diagrams in the multithermal-multibaric ensemble
Available to Purchase
Pablo M. Piaggi
;
Pablo M. Piaggi
1
Department of Chemistry and Applied Biosciences, ETH Zurich, c/o USI Campus
, Via Giuseppe Buffi 13, CH-6900, Lugano, Switzerland
2
Facoltà di Informatica, Istituto di Scienze Computazionali, and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Università della Svizzera italiana (USI)
, Via Giuseppe Buffi 13, CH-6900, Lugano, Switzerland
Search for other works by this author on:
Michele Parrinello
Michele Parrinello
a)
1
Department of Chemistry and Applied Biosciences, ETH Zurich, c/o USI Campus
, Via Giuseppe Buffi 13, CH-6900, Lugano, Switzerland
2
Facoltà di Informatica, Istituto di Scienze Computazionali, and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Università della Svizzera italiana (USI)
, Via Giuseppe Buffi 13, CH-6900, Lugano, Switzerland
Search for other works by this author on:
Pablo M. Piaggi
1,2
Michele Parrinello
1,2,a)
1
Department of Chemistry and Applied Biosciences, ETH Zurich, c/o USI Campus
, Via Giuseppe Buffi 13, CH-6900, Lugano, Switzerland
2
Facoltà di Informatica, Istituto di Scienze Computazionali, and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Università della Svizzera italiana (USI)
, Via Giuseppe Buffi 13, CH-6900, Lugano, Switzerland
a)
Electronic mail: [email protected]
J. Chem. Phys. 150, 244119 (2019)
Article history
Received:
April 24 2019
Accepted:
June 04 2019
Citation
Pablo M. Piaggi, Michele Parrinello; Calculation of phase diagrams in the multithermal-multibaric ensemble. J. Chem. Phys. 28 June 2019; 150 (24): 244119. https://doi.org/10.1063/1.5102104
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
The Amsterdam Modeling Suite
Evert Jan Baerends, Nestor F. Aguirre, et al.
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Related Content
Metropolis Algorithms in Generalized Ensemble
AIP Conf. Proc. (November 2003)
Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations
J. Chem. Phys. (May 2020)
A general framework for non-Boltzmann Monte Carlo sampling
J. Chem. Phys. (February 2006)
Partial multicanonical algorithm for molecular dynamics and Monte Carlo simulations
J. Chem. Phys. (September 2008)