Physical Sciences and Mathematics Commons^™

Parallel Molecular Dynamics Simulations Of Pressure-Induced Structural Transformations In Cadmium Selenide Nanocrystals, Nicholas Jabari Ouma Lee

LSU Doctoral Dissertations

Parallel molecular dynamics (MD) simulations are performed to investigate pressure-induced solid-to-solid structural phase transformations in cadmium selenide (CdSe) nanorods. The effects of the size and shape of nanorods on different aspects of structural phase transformations are studied. Simulations are based on interatomic potentials validated extensively by experiments. Simulations range from 105 to 106 atoms. These simulations are enabled by highly scalable algorithms executed on massively parallel Beowulf computing architectures. Pressure-induced structural transformations are studied using a hydrostatic pressure medium simulated by atoms interacting via Lennard-Jones potential. Four single-crystal CdSe nanorods, each 44Å in diameter but varying in length, in the …