Research - CMS Group

 

In our research we use a variety of computational methodologies to investigate a wide range of fundamental and applied materials theory topics.  Our current emphasis is on:

 

bullet Semiconductor Processing: develop simulations of several semiconductor processing methods, including:
bullet Cu Metallization: Develop KLMC and facet codes to model film growth to predict grain size and shape, grain orientation, roughness, and film quality (voids), as a function of deposition conditions (deposition rate, temperature, substrate roughness, materials) - Motorola
bulletOxidation of Si: Determine mechanisms of oxidation of Si, including adsorption, initial diffusion, and initial oxide formation
bulletIon implantation: MD simulations of cascade formation to determine defect formation (LLNL)
bulletThin Film Facet Growth Visualization: Development of a two-dimensional visualization tool for the nucleation and evolution of
polycrystalline thin films.
bulletTa (and other EAM) Potential Development: Develop an EAM potential for Ta from an ab inito force database for use in molecular dynamics simulation of thin film growth.
bulletGeneral Interface and Surface Science
bulletCatalysis: determine how conventional and novel catalytic
converters act to convert automotive exhaust into harmless emissions using both quantum chemistry and a rate equation analysis (Ford)
bulletAdhesion at Metal-Ceramic Interfaces: investigate possible coatings for tools used for aluminum processing, to determine which coatings will minimize adhesive wear (ALCOA), including interfacial adhesion and adhesive wear.
bulletNanotribology: understand the nanomechanism of tribology on atomic scale by using molecular dynamics simulations, and to help interpret experimental studies on nanoindentation and wear.
bulletChemical-Mechanical Polishing (CMP): Investigate the fundamental mechanisms of simultaneous chemical etching and mechanical abrasion that occur during CMP  (Motorola, Speedfam-IPEC, Rodel).
bullet Develop new computer modelling methods, including improved electronic structure methods and more robust interatomic potentials 
bulletKLMC Code Download (single-crystal only. Contact Jim Adams for poly-crystal model)
bulletFacet Code Download

 

 

The simulation techniques we use range from classical molecular dynamics using empirical atomic potentials to quantum mechanics-based methods utilizing on Density Functional Theory.  Some of the techniques/codes currently in use include:

bulletVienna ab initio Simulation Package (VASP)
bulletSIESTA Electronic Structure Package
bulletAmsterdam Density Functional Quantum Chemistry package (ADF)
bulletGaussian 98
bulletDynamo - EAM Molecular Dynamics
bulletParaDyn - Dynamo with MPI parallelism
bulletOur own Thin Film Facet Growth Visualization program
bulletOur own Kinetic Lattice Monte Carlo program