Author:
Fernández Julián R.,Harrowell Peter
Abstract
ABSTRACTWe compare the potential energy at zero temperature of a range of crystal structures for a glass-forming binary mixture of Lennard-Jones particles. The lowest energy ordered state consists of coexisting phases of a single component face centered cubic structure and an equimolar cesium chloride structure. An infinite number of layered crystal structures are identified with energies close to this groundstate. We demonstrate that the finite size increase of the energy of the coexisting crystal with incoherent interfaces is sufficient to destabilize this ordered phase in simulations of typical size. Specific local coordination structures are identified as of possible structural significance in the amorphous state. We observe rapid crystal growth in mixtures near the equimolar composition.
Publisher
Springer Science and Business Media LLC
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4. 20. This value of the amorphous state energy at T=0 comes from the constant density calculations of Middleton et al. [15]. No value of the pressure was provided. Sastry et al [24] noted that the pressure of the amorphous state for the KA potential at the same density becomes negative at a temperature below 0.06. We have therefore compared this energy with our own zero pressure calculations in the belief that it is at a pressure close to zero.
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