Accession Number : ADA289811

Title :   Molecular Dynamics Study of Electromigration.

Descriptive Note : Final rept. Jul 93-Dec 94,

Corporate Author : SRI INTERNATIONAL MENLO PARK CA

Personal Author(s) : Helbig, Herbert F.

PDF Url : ADA289811

Report Date : NOV 1994

Pagination or Media Count : 23

Abstract : A software package has been assembled (written and adapted from commercial sources) that allows three dimensional atomic level modeling, simulation and visualization of polycrystalline samples subjected to various stresses. Sample preparation, is accomplished with a commercial software package, ADESH, that allows initial atomic coordinates to be prepared conveniently for submission to the dynamics portion of the code. The code, mdem. exe, that traces the atom motions was written in the C programming language for convenient portability across computing platforms. On an Intel 486/66 class machine, it can provide 10 ps of history for a system containing 1896 atoms in approximately 62 hours of computing time. Temperature control is provided by a thermostat function known to preserve the statistical integrity of the dynamic variables. Several techniques have been developed for visualization of the output data. Preliminary results demonstrating thermal expansion, specific heat, self-diffusion and annealing behavior have been published. (jg)

Descriptors :   *DYNAMICS, *MOLECULAR PROPERTIES, *ATOMIC ENERGY LEVELS, STRESSES, COMPUTER PROGRAMS, OUTPUT, FUNCTIONS, SIMULATION, SOURCES, ANNEALING, MODELS, PROGRAMMING LANGUAGES, STATISTICS, MOTION, ATOMS, VARIABLES, THERMAL EXPANSION, COMMERCIAL EQUIPMENT, TEMPERATURE CONTROL, SPECIFIC HEAT, THERMOSTATS.

Subject Categories : Physical Chemistry
      Inorganic Chemistry
      Electricity and Magnetism

Distribution Statement : APPROVED FOR PUBLIC RELEASE