Using molecular dynamics at constant pressure, the relationship between the excess of low frequency vibrational modes (known as the boson peak) and the glass transition is investigated for a truncated Lennard-Jones potential. It is observed that the quadratic mean displacement is enhanced by such modes, as predicted using a harmonic Hamiltonian for metastable states. As a result, glasses loose mechanical stability at lower temperatures than the corresponding crystal, since the Lindemann criteria are observed, as is also deduced from density functional theory. Finally, we found that the average force and elastic constant are reduced in the glass due to such excess of modes. The ratio between average elastic constants can be approximated using the 2/3 rule between melting and glass transition temperatures.
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21 October 2009
Research Article|
October 15 2009
Excess of low frequency vibrational modes and glass transition: A molecular dynamics study for soft spheres at constant pressure
Hugo M. Flores-Ruiz;
Hugo M. Flores-Ruiz
1Departamento de Física-Química, Instituto de Física,
Universidad Nacional Autónoma de México (UNAM)
, Apartado Postal 20-364, Distrito Federal, 01000 Mexico, Mexico
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Gerardo G. Naumis
Gerardo G. Naumis
a)
2Facultad de Ciencias,
Universidad Autónoma del Estado de Morelos
, Av. Universidad 1001, Colonia Chamilpa, Cuernavaca, 62210 Morelos, Mexico
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a)
Electronic mail: [email protected]. On leave from: Departamento de Física -Química, Instituto de Física, Universidad Nacional Autónoma de México (UNAM), Apartado Postal 20-364, 01000, México, Distrito Federal, Mexico.
J. Chem. Phys. 131, 154501 (2009)
Article history
Received:
April 22 2009
Accepted:
September 18 2009
Citation
Hugo M. Flores-Ruiz, Gerardo G. Naumis; Excess of low frequency vibrational modes and glass transition: A molecular dynamics study for soft spheres at constant pressure. J. Chem. Phys. 21 October 2009; 131 (15): 154501. https://doi.org/10.1063/1.3246805
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