Energetic crystals

Schubert (1989) points out that radius ratio considerations in LaFj would suggest coordination near LaFg, and the LaFj structure should therefore be homeotypic with CaFj. He then relates the LaFj structure to that of CaFj, compares the displacements to those of related structures, e.g., CaFj-YFj superstructures, and discusses crystal energetics. LaFj crystals were examined by DSC from 100 -500 K an anomaly which occurs in the Cp versus T curve is related to a phase transition in which the fluoride sublattice fuses (Aliev and Fershtat 1984). This phenomenon appears related to the high ionic conductivity of the tysonite-type fluoride phases. 

This article describes the derivation of model crystal potentials (in Section 2), and some relationships between calculated crystal energetic properties and solid-state thermodynamics (in Section 3). A brief conclusion reviews the progress towards the genuine prediction of organic crystal structures from the molecular structure. 

In periodic boimdary conditions, one possible way to avoid truncation of electrostatic interaction is to apply the so-called Particle Mesh Ewald (PME) method, which follows the Ewald summation method of calculating the electrostatic energy for a number of charges [27]. It was first devised by Ewald in 1921 to study the energetics of ionic crystals [28]. PME has been widely used for highly polar or charged systems. York and Darden applied the PME method already in 1994 to simulate a crystal of the bovine pancreatic trypsin inhibitor (BPTI) by molecular dynamics [29]. 

Radiation Damage. It has been known for many years that bombardment of a crystal with energetic (keV to MeV) heavy ions produces regions of lattice disorder. An implanted ion entering a soHd with an initial kinetic energy of 100 keV comes to rest in the time scale of about 10 due to both electronic and nuclear coUisions. As an ion slows down and comes to rest in a crystal, it makes a number of coUisions with the lattice atoms. In these coUisions, sufficient energy may be transferred from the ion to displace an atom from its lattice site. Lattice atoms which are displaced by an incident ion are caUed primary knock-on atoms (PKA). A PKA can in turn displace other atoms, secondary knock-ons, etc. This process creates a cascade of atomic coUisions and is coUectively referred to as the coUision, or displacement, cascade. The disorder can be directiy observed by techniques sensitive to lattice stmcture, such as electron-transmission microscopy, MeV-particle channeling, and electron diffraction. 

A similar effect occurs in highly chiral nematic Hquid crystals. In a narrow temperature range (seldom wider than 1°C) between the chiral nematic phase and the isotropic Hquid phase, up to three phases are stable in which a cubic lattice of defects (where the director is not defined) exist in a compHcated, orientationaHy ordered twisted stmcture (11). Again, the introduction of these defects allows the bulk of the Hquid crystal to adopt a chiral stmcture which is energetically more favorable than both the chiral nematic and isotropic phases. The distance between defects is hundreds of nanometers, so these phases reflect light just as crystals reflect x-rays. They are called the blue phases because the first phases of this type observed reflected light in the blue part of the spectmm. The arrangement of defects possesses body-centered cubic symmetry for one blue phase, simple cubic symmetry for another blue phase, and seems to be amorphous for a third blue phase. 

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