Atomistic computer simulation studies provide a wealth of detailed information concerning material structure at an atomic level. Of significance is that such atomic level information can greatly facilitate an understanding of the relationship between material structure and material properties in a manner unattainable by experimental methods.

The specific techniques used in our studies are predominantly classical in nature and include molecular dynamics and static lattice defect calculations of large scale systems typically containing thousands of atoms. Although the size of the simulations of interest generally preclude the use of quantum mechanical methods, these are also available.

A large and varied range of simulated systems have been studied here at the Kazuo Inamori School of Engineering including both bulk and surface structures of crystalline and glassy solid materials along with point defect behavior and interfaces.

Virtually any material property related to structure and/or dynamical behavior is potentially capable of detailed analyses by atomistic computer simulation. Such material properties may include diffusion, ionic conductivity, surface reactivity and catalysis as well as mechanical properties such as strength and fracture mechanisms in solid materials.

Dedicated computational facilities include a multiprocessor Silicon Graphics Altix 350 Server, a four processor Silicon Graphics Tezro Visual Workstation, a Silicon Graphics Octane Visual Workstation and several O2 workstations, a dual processor Compaq Alphastation in addition to a number of desktop workstations.

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For more information, contact Dr. Alastair Cormack.