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Abstract

The use of computer simulations, or “computer experiments” as I prefer to call them, is becoming one routine tool among others, and is opening new doors to research in many fields including mineralogy. I shall be concerned here purely with simulations at the atomic level, though the general remarks apply also to macroscopic simulations in other connections.

From the point of view of scientific methodology, a computer experiment really is analogous to a laboratory experiment, although the actual techniques are very different. One has a system consisting of a number of atoms in some structure, which may be crystalline or glassy or molten, which may or may not have impurities and other types of defects, and which may have a free surface or represent pure bulk. One also puts into the computer the interaction forces between the atoms, such as the electrostatic attractions and repulsions between ions, and especially the chemical bonding between atoms and their repulsion if one tries to push them too close together. This can be done at two different levels of sophistication. Either one represents the bonding by some empirical interatomic interaction potentials including forces depending on the angle between two bonds at an atom (Dove, 2001), or else one solves the quantum mechanical equations that govern all the electrons in the system which are ultimately responsible for the chemical bonding and all ordinary properties of matter. laws of motion to give the correct movements of the atoms, using the forces on them calculated from the classical model or quantum mechanically, whichever route one is taking.

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