Molecular dynamics simulations are performed on simple models composed of monoatomic Lennard-Jones atoms for which the repulsive interaction is the same but the attractive part is tuned. We investigate the precise role of the attractive part of the interaction potential on different structural, dynamical, and thermodynamical properties of these systems in the liquid and crystalline states. It includes crystallization trends for which the main physical ingredients involved have been computed: the diffusion coefficient, the Gibbs energy difference between the liquid and the crystalline state, and the crystal-liquid interfacial free energy. Results are compared with predictions from the classical nucleation theory including transient and steady-state regimes at moderate and deeper undercooling. The question of the energetic and entropic impact of the repulsive and attractive part of the interaction potential towards crystallization is also addressed.
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7 January 2018
Research Article|
January 02 2018
Crystallization tendencies of modelled Lennard-Jones liquids with different attractions
L.-C. Valdès;
L.-C. Valdès
1
Unité Matériaux et Transformations (UMET), UMR CNRS 8207, UFR de Physique, BAT P5, Université Lille 1
, 59655 Villeneuve d’Ascq, France
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J. Gerges;
J. Gerges
1
Unité Matériaux et Transformations (UMET), UMR CNRS 8207, UFR de Physique, BAT P5, Université Lille 1
, 59655 Villeneuve d’Ascq, France
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T. Mizuguchi
;
T. Mizuguchi
1
Unité Matériaux et Transformations (UMET), UMR CNRS 8207, UFR de Physique, BAT P5, Université Lille 1
, 59655 Villeneuve d’Ascq, France
2
Institute for the Promotion of University Strategy, Kyoto Institute of Technology
, Kyoto 606-8585, Japan
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F. Affouard
F. Affouard
1
Unité Matériaux et Transformations (UMET), UMR CNRS 8207, UFR de Physique, BAT P5, Université Lille 1
, 59655 Villeneuve d’Ascq, France
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J. Chem. Phys. 148, 014501 (2018)
Article history
Received:
September 14 2017
Accepted:
December 15 2017
Citation
L.-C. Valdès, J. Gerges, T. Mizuguchi, F. Affouard; Crystallization tendencies of modelled Lennard-Jones liquids with different attractions. J. Chem. Phys. 7 January 2018; 148 (1): 014501. https://doi.org/10.1063/1.5004659
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