Search results for "Crystalline materials"
showing 2 items of 42 documents
Persistence of oxidation state III of gold in thione coordination
2017
Ligands N,N'-tetramethylthiourea and 2-mercapto-1-methyl-imidazole form stable Au(III) complexes [AuCl3(N,N'-tetramethylthiourea)] (1) and [AuCl3(2-mercapto-1-methyl-imidazole)] (2) instead of reducing the Au(III) metal center into Au(I), which would be typical for the attachment of sulfur donors. Compounds 1 and 2 were characterized by spectroscopic methods and by X-ray crystallography. The spectroscopic details were explained by simulation of the UV-Vis spectra via the TD-DFT method. Additionally, computational DFT studies were performed in order to find the reason for the unusual oxidation state in the crystalline materials. The preference for Au(III) can be explained via various weak in…
A Cohesive-frictional Grain-boundary Technique for Microstructural Analysis of Polycrystalline Materials
2018
The development of a 3D microstructural model for the analysis of degradation and failure in polycrystalline materials is reviewed in the present chapter. The material is explicitly modelled at the grain level, using integral equations in conjunction with a phenomenological crystal plasticity framework for the bulk grains, and with cohesive-frictional laws to represent inter-granular micro-cracking processes. The method allows to capture the initiation, development and coalescence of damage or plasticity at the aggregate scale. The formulation’s key feature is the representation of the mechanical problem in terms of inter-granular variables only, which allows to reduce the computational cos…