Title
First Principles Molecular Dynamics Study of CdS Nanostructure Temperature-Dependent Phase Stability
Document Type
Article
Publication Date
2008
Department
Mathematics
Abstract
First principles molecular dynamics simulations are used to determine the relative stability of wurtzite, graphitic, and rocksalt phases of the CdS nanostructure at various temperatures. Our results indicate that in the temperature range from 300 to 450 K, the phase stability sequence for the CdS nanostructure is rocksalt, wurtzite, and graphitic phases. The same situation holds for bulk CdS crystals under high pressure and 0 K. Our work also demonstrates that although the temperature can affect the total energy of the CdS nanostructure, it cannot change its phase stability sequence in the temperature range studied in this letter.
Recommended Citation
Wen, Bin and Melnik, Roderick V.N., "First Principles Molecular Dynamics Study of CdS Nanostructure Temperature-Dependent Phase Stability" (2008). Mathematics Faculty Publications. 43.
https://scholars.wlu.ca/math_faculty/43
Comments
This article was originally published in Applied Physics Letters 92: 261911. © 2008 American Institute of Physics.