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Molecular dynamics study of vacancy diffusion in a forced Lennard-Jones system

Balaji, S and Abinandanan, TA and Ayappa, KG and Chandrasekhar, N (2000) Molecular dynamics study of vacancy diffusion in a forced Lennard-Jones system. In: Philosophical Magazine A, 80 (2). pp. 301-310.

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Using constant-temperature molecular dynamics simulations, we have investigated the effect of an alternating uniaxial external stress on vacancy migration in a fcc argon crystal in which the atoms interact with each other through a 12-6 Lennard-Jones potential. The crystal is confined between two smooth walls which interact with the atoms through a similar Lennard-Jones potential, and an alternating stress field is exerted by moving both the walls inwards (compressive) and outwards (expansive) sinusoidally with a frequency of 93 MHz. In the other two directions periodic boundary conditions are used. The amplitude of the sinusoidal wall movement along the [100] axis corresponds to a strain of 0.0138 and a stress of about 15 MPa. At this small strain amplitude, the vacancy jump frequency, when averaged over a full stress cycle, has a value similar to that in the bulk unstressed crystal. However, the vacancy jump frequency is higher with a larger proportion of jumps being in planes normal to the stress axis, during the expansive half-cycle than during the compressive half cycle. Thus, the jump behaviour is anisotropic under stress, and this anisotropy is opposite for the two half-cycles.

Item Type: Journal Article
Publication: Philosophical Magazine A
Publisher: Taylor and Francis Group
Additional Information: Copyright of this article belongs to Taylor and Francis Group.
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Date Deposited: 11 Aug 2006
Last Modified: 22 Feb 2012 08:27
URI: http://eprints.iisc.ac.in/id/eprint/8034

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