Polymorphic transitions in single crystals: A new molecular dynamics method

M Parrinello, A Rahman - Journal of Applied physics, 1981 - pubs.aip.org
The behavior of solids under the combined effects of external stress and of temperature has
considerable practical relevance. Yet even in the idealized case of a perfect crystal, a
detailed microscopic picture of such effects is still lacking. Most of the theoretical studies
have been confined to conditions at zero temperature; in addition a perfect and prefixed
crystalline arrangement of the atoms has been assumed. These two assumptions may lead
to useful insights for relatively small values of the stress and temperature. However, it is …