Molecular Dynamic Simulations of Nanostructured Ceramic Materials on Parallel Computers

Vashishta, Priya ; Kalia, Rajiv

Louisiana State University

关键词: 99 General And Miscellaneous//Mathematics, Computing, And Information Science;    Computers;    Strong Interactions;    Simulation;    72 Physics Of Elementary Particles And Fields;   

DOI  :  10.2172/837099
RP-ID  :  DOE/ER/45570
RP-ID  :  FG02-96ER45570
RP-ID  :  837099

美国|英语

来源: UNT Digital Library

【 摘 要 】

Large-scale molecular-dynamics (MD) simulations have been performed to gain insight into: (1) sintering, structure, and mechanical behavior of nanophase SiC and SiO2; (2) effects of dynamic charge transfers on the sintering of nanophase TiO2; (3) high-pressure structural transformation in bulk SiC and GaAs nanocrystals; (4) nanoindentation in Si3N4; and (5) lattice mismatched InAs/GaAs nanomesas. In addition, we have designed a multiscale simulation approach that seamlessly embeds MD and quantum-mechanical (QM) simulations in a continuum simulation. The above research activities have involved strong interactions with researchers at various universities, government laboratories, and industries. 33 papers have been published and 22 talks have been given based on the work described in this report.