Search for dissertations about: "Michael Widom"

Found 1 swedish dissertation containing the words Michael Widom.

  1. 1. Disordered Icosahedral Boron-Rich Solids : A Theoretical Study of Thermodynamic Stability and Properties

    Author : Annop Ektarawong; Björn Alling; Michael Widom; Linköpings universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; Icosahedral boron-rich solids; Boron carbide; Configurational disorder; First-principles calculations; Thermodynamic stability; Superatom-special quasirandom structure;

    Abstract : This thesis is a theoretical study of configurational disorder in icosahedral boron-rich solids, in particular boron carbide, including also the development of a methodological framework for treating configurational disorder in such materials, namely superatom-special quasirandom structure (SA-SQS). In terms of its practical implementations, the SA-SQS method is demonstrated to be capable of efficiently modeling configurational disorder in icosahedral boron-rich solids, whiles the thermodynamic stability as well as the properties of the configurationally disordered icosahedral boron-rich solids, modeled from the SA-SQS method, can be directly investigated, using the density functional theory (DFT). READ MORE