Sökning: "Michael Widom"

Hittade 1 avhandling innehållade orden Michael Widom.

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

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

   Sammanfattning : 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). LÄS MER