The electronic, optical and magnetic properties of Fe doped ZnO and (Fe, Al) co-doped ZnO from first-principles calculations

Predicting structural properties of amorphous silicon carbonitride by atomistic simulation

“…Silicon carbonitride (SiCN) ceramics present excellent oxidation resistance and high temperature mechanical properties (Galusek et al, 2001;Gou et al, 2015;Liu et al, 2015;Mera et al, 2009;Riedel et al, 2006;Saha et al, 2005;Trassl et al, 2002). A main characteristic of SiCN ceramics is their possibility to contain so called free carbon in the microstructure, which is believed to make a major contribution to the performance of SiCN (Galusek et al, 2001;Mera et al, 2009;Riedel et al, 2006;Saha et al, 2005).…”

“…Although current experiments provide some clues about the nano-structure of SiCN, it is still very difficult to ascertain the structure of nano-domains in molecular scale (Saha et al, 2005;Zhang et al, 2015). Atomistic simulation is quite useful on investigating nano-scale properties of materials, it was successfully used in simulation of nano-materials (Feng et al, 2014;Gong et al, 2015;Gou et al, 2015;Kroll, 2010;Liao et al, 2015aLiao et al, , 2015bLiu et al, 2015;Plimpton, 1995;Silvestre et al, 2012;Wang et al, 2015). In this work, molecular dynamics simulations with empirical potential were conducted to study the molecular structure of SiCN.…”