Abstract
AbstractWe develop model interaction potentials for the heterogeneous selenium–tellurium system based on ab initio molecular simulations and a cluster expansion technique. The model potentials are used in classical Monte Carlo simulations to characterize the structure of SeTe glass in the canonical ensemble. The simulated structure is in good qualitative agreement with available experimental data.1. Computed structure of SeTe glass (20 Å × 20 Å × 20 Å subset). The smaller (gray) atoms are selenium, and the larger (blue) atoms are tellurium. The SeTe glass consists of homopolar Se and Te chains with very little heteropolar bonding.image1. Computed structure of SeTe glass (20 Å × 20 Å × 20 Å subset). The smaller (gray) atoms are selenium, and the larger (blue) atoms are tellurium. The SeTe glass consists of homopolar Se and Te chains with very little heteropolar bonding.(© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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