Cracks and Atoms
Holland, Dominic, and Michael Marder
Advanced Materials 11, no. 10 (1999): 793–806
https://doi.org/10.1002/(SICI)1521-4095(199907)11:10<793::AID-ADMA793>3.0.CO;2-B
“Many materials scientists and engineers are, with some justification, suspicious of theoretical and numerical studies ascending from the atomic scale on the mechanical response of materials. On the one hand, there is a reluctance to believe that the invisible atomic scale is important for macroscopic mechanical deformation. Out of sight, out of mind. On the other hand, many large scale computer simulations that produce brightly colored pictures with gobs of toy atoms, and sometimes even impressive statistics on processing efficiency, seem simply to avoid questions on how to compare computation with either theory or experiment. For in fact, a calculation involving ten billion atoms, necessarily with questionable effective atomic interactions, would exceed the powers of the world’s largest computers, and yet describe only a cube of matter no more than half a micrometer along each side. And even when computers become large enough to store and manipulate the coordinates of this many particles, it will not be possible to follow their behavior for much more than a nanosecond, thus making comparison with experiment seem as remote as a manned flight to Pluto.”
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