TY - JOUR
T1 - Real-space rigid-unit-mode analysis of dynamic disorder in quartz, cristobalite and amorphous silica
AU - Wells, S.A.
AU - Dove, M.T.
AU - Tucker, M.G.
AU - Trachenko, K.
PY - 2002/5/13
Y1 - 2002/5/13
N2 - We use a recently developed tool based on geometric algebra to analyse the phase transition in quartz, the nature of the disordered high-temperature phase of cristobalite and the dynamics of silica glass. The approach is to analyse configurations generated by the reverse Monte Carlo or molecular dynamics simulations in terms of rigid-unit-mode (RUM) motions, but concentrating on quantifying the real-space distortions rather than performing a reciprocal-space analysis in terms of RUM phonons. One of the important results is a measure of the extent to which the amplitudes of motion are directly attributable to RUMs, and how the RUM fraction changes as a result of a phase transition.
AB - We use a recently developed tool based on geometric algebra to analyse the phase transition in quartz, the nature of the disordered high-temperature phase of cristobalite and the dynamics of silica glass. The approach is to analyse configurations generated by the reverse Monte Carlo or molecular dynamics simulations in terms of rigid-unit-mode (RUM) motions, but concentrating on quantifying the real-space distortions rather than performing a reciprocal-space analysis in terms of RUM phonons. One of the important results is a measure of the extent to which the amplitudes of motion are directly attributable to RUMs, and how the RUM fraction changes as a result of a phase transition.
UR - http://www.scopus.com/inward/record.url?scp=0037071346&partnerID=8YFLogxK
UR - http://dx.doi.org/10.1088/0953-8984/14/18/302
U2 - 10.1088/0953-8984/14/18/302
DO - 10.1088/0953-8984/14/18/302
M3 - Article
AN - SCOPUS:0037071346
VL - 14
SP - 4645
EP - 4657
JO - Journal of Physics: Condensed Matter
JF - Journal of Physics: Condensed Matter
SN - 0953-8984
IS - 18
ER -