Sökning: "atomistic modeling"
Hittade 2 uppsatser innehållade orden atomistic modeling.
1. Mechanical properties of SiC nanowires with polytypes
Master-uppsats, Lunds universitet/Fasta tillståndets fysik; Lunds universitet/Fysiska institutionenSammanfattning : In this report, we model the mechanical properties and fracture behavior of SiC nanowires with different polytypes using Molecular Dynamics (MD) simulations. The mechanical properties investigated are the Young’s modulus, the maximum tensile stress and the fracture strain. The three polytype tested are SiC (3C), (2H) and (4H). LÄS MER
2. Atomistic Modeling of Amorphous Energetic Materials
Kandidat-uppsats, Uppsala universitet/Molekyl- och kondenserade materiens fysikSammanfattning : A majority of research within the field of energetic materials have been centered around the stable crystalline phase, whilst there has been less about the amorphous phase and the implications of these types of material. In this study, Molecular Dynamics simulations with the General Amber Force Field (GAFF) is used to predict fundamental properties of the nitramine explosives HMX and CL-20 in the amorphous phase. LÄS MER