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Study Of Local Structure, Stress And Dynamics In Disordered Materials Using Ab-Initio And Molecular Dynamics Simulation, Madhusudan Ojha

Doctoral Dissertations

Understanding the atomic structure and dynamics in structurally disordered systems has been a long-standing and most challenging problem in physics and material science. To begin with, it is difficult to describe disorder quantitatively and to differentiate the degree of disorder from one system to another. The majorities of experimental and theoretical approaches to the study of disordered systems are either transferred directly from the study of crystals or address the problem in the macroscopic scale where the atomic origin of behavior is obscured. First principle atomic level stresses and dynamic pair distribution functions described in this dissertation represent attempts to …