The potential energy landscape of a flowing metallic glass is revealed using the activation-relaxation technique. For a two-dimensional Lennard-Jones system initially deformed into a steady-state condition through quasistatic shear, the distribution of activation energies is shown to contain a large fraction of low-energy barriers, consistent with a highly nonequilibrium flow state. The distrib...

We investigate numerically the structure, thermodynamics, and relaxation behavior of a family of (n, 6) Lennard-Jones-like glass-forming binary mixtures interacting via pair potentials with variable softness, fixed well depth, and fixed well depth location. These constraints give rise to progressively more negative attractive tails upon softening, for separations greater than the potential ener...

we have used a variational approach to calculate some thermodynamic properties of the quasi-one dimensional liquid 3he such as the energy, entropy, free energy, equation of state and heat capacity at finite temperature. we have employed the lennard-jones potential as the inter-atomic interaction. we have seen that the total energy increases by increasing both temperature and density. as expecte...

– We study the distribution of overlaps of glassy minima, taking proper care of residual symmetries of the system. Ensembles of locally stable, low lying glassy states are efficiently generated by rapid cooling from the liquid phase which has been equilibrated at a temperature Trun. Varying Trun, we observe a transition from a regime where a broad range of states are sampled to a regime where t...

We have designed a simple method to place particles on lattices, concentric shells and icosahedral concentric layers for minimizing the total energy of Lennard-Jones clusters, approximately, by analytical means. The most signiicant diierence of our schemes from others is the dramatic reduction of parameters, which allows the study of large clusters, not possible otherwise. We present the deriva...

Molecular dynamics simulations are utilized to predict the effect of Al-O interaction parameter on the contact angle and thermal interface conductance across aluminum-water interfaces. The impact of the current work is two-fold. First, through comparison with experimental data, refined Leonard-Jones parameters for Al-O are estimated. Second, a range of interaction parameters between Al and wate...

A method is proposed to compute the interfacial free energy of a Lennard-Jones system in contact with a structured wall by molecular dynamics simulation. Both the bulk liquid and bulk face-centered-cubic crystal phase along the (111) orientation are considered. Our approach is based on a thermodynamic integration scheme where first the bulk Lennard-Jones system is reversibly transformed to a st...