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Full-Text Articles in Physics
Data-Driven Approaches To Complex Materials: Applications To Amorphous Solids, Dil Kumar Limbu
Data-Driven Approaches To Complex Materials: Applications To Amorphous Solids, Dil Kumar Limbu
Dissertations
While conventional approaches to materials modeling made significant contributions and advanced our understanding of materials properties in the past decades, these approaches often cannot be applied to disordered materials (e.g., glasses) for which accurate total-energy functionals or forces are either not available or it is infeasible to employ due to computational complexities associated with modeling disordered solids in the absence of translational symmetry. In this dissertation, a number of information-driven probabilistic methods were developed for the structural determination of a range of materials including disordered solids to transition metal clusters. The ground-state structures of transition-metal clusters of iron, nickel, and …
Large And Realistic Models Of Amorphous Silicon, Dale Ingram, Bishal Bhattarai, Parthapratim Biswas, David A. Drabold
Large And Realistic Models Of Amorphous Silicon, Dale Ingram, Bishal Bhattarai, Parthapratim Biswas, David A. Drabold
Faculty Publications
Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed structural modeling algorithm known as force-enhanced atomic refinement (FEAR) provides results in agreement with experimental neutron and X-ray diffraction data while producing a total energy below conventional schemes. We also show that a large model (∼ 500 atoms) and a complete basis is necessary to properly describe vibrational and thermal properties. We compute the density for a-Si, and compare with experimental results.