Five objectives are proposed for this research. (1) In Phase I, MBE and PLD were explicitly included as possible processes in the user interface. Addition of gas cluster ion beam (GCIB) process to the Nanomodeler is proposed to provide simulation possibilities for complex oxides such as thermodchromics and high temperature superconductors. (2) However, to move to the microscale, a coherent and physically well-grounded approach must be devised that allows a transition from atomic/molecular scales to nanometer scales to micron scales, because grain sizes of importance cover the range from nanometers to microns to millimeters. Microstructure prediction based on atomic models is not practical because of the number of atoms involved, requiring transition schemes that naturally phase-out atomic effects and introduce micro-effects and collective phenomena associated with long range defects and grain distributions. (3) Interactivity requirements of the software pose serious user problems when accessed via the Internet because of data transmission problems (bandwidth limitations). Interfacing to Infoscribe archiving software, and developing file access algorithms that allow full interactivity with Infoscribe file system and formats will be pursued. (4) Locating versions of Nanomodeler is user facilities is anticipated to allow feedback as to functionality, display, files, ease of use, bugs, archiving, process design concerns such as recipes, sensors, and inputs of control variables. (5) Removal of thin films will be considered in the context of the discrete methods applied in Nanomodeler.
Benefits: Major benefits from this research are: time savings from simpler user interface; greater understanding and control over processes, yielding better and cheaper products; and savings resulting from 'virtual research' as compared with experimental 'real' research. Savings in resources achieved by application of the software carries into the time needed to produce new materials by shortening it considerably, a great advantage technically and economically.