Liquid-crystal transitions: A first-principles multiscale approach

Liquid-crystal transitions: a first-principles multiscale approach.

A rigorous theory of liquid-crystal transitions is developed starting from the Liouville equation. The starting point is an all-atom description and a set of order-parameter field variables that are shown to evolve slowly via Newton's equations. The separation of time scales between that of atomic collision or vibrations and the order-parameter fields enables the derivation of rigorous equation...

Crystal-crystal transitions: Mediated by a liquid.

(+) 10E4M6 : a critical A-C* and the first C*-hexatic B liquid crystal phase transitions

2014 We have determined that the C* phase in (+)10E4M6 (4’-(4-methylhexyloxy)phenyl 4-decyloxybenzoate) occurs between two orthogonal phases : an A phase above 70 °C and a hexatic B phase below 31.3 °C. The C*-A transition shows very little temperature hysteresis and seems continuous with a large anomalous heat capacity. X-ray measurements of the tilt angle, 03B8, in the C* phase could be descr...

Fluctuations and Liquid Crystal Phase Transitions

In this solicited contribution for the Handbook of Liquid Crystals, edited by G. W. Gray, J. W. Goodby and D. Demus, I summarize the large number of research results where fluctuations play an important role in liquid crystal phase transitions.

Phase transitions in BaTiO3 from first principles.

We develop a first-principles scheme to study ferroelectric phase transitions for perovskite compounds. We obtain an effective Hamiltonian which is fully specified by first-principles ultra-soft pseudopotential calculations. This approach is applied to BaTiO3, and the resulting Hamiltonian is studied using Monte Carlo simulations. The calculated phase sequence, transition temperatures, latent h...