ABSTRACT We investigate the pressure-induced structural phase transformation of amorphous silicon hexaboride (a-SiB6) using a constant pressure first principles approach. a-SiB6 is found to undergo a gradual phase transformation to a high-density amorphous phase (HDA) in which the average coordination number of both B and Si atoms is about 6. The HDA phase consists of differently coordinated motifs ranging from 4 to 8. B12 icosahedra are found to persist during compression of a-SiB6 and the structural modifications primarily occur around Si atoms and in the regions linking pentagonal pyramid-like configurations to each other. Upon pressure release, an amorphous structure, similar to the uncompressed one, is recovered, indicating a reversible amorphous-to-amorphous phase change in a-SiB6. When the electronic structure is considered, the HDA phase is perceived to have a wider forbidden band gap than the uncompressed one. 相似文献
We have developed a simple assessment method for the overlap between spheroidal particles, which neither requires the complex manipulation of vectors and matrices that is indispensable in the ordinary methods, nor is based on a model potential. Moreover, we have developed an evaluation method for the interaction energy arising from the overlap of the steric layer coating spheroidal particles. This is based on a sphere-connected particle model, but some modifications are introduced in order to express an appropriate repulsive interaction energy at the deepest overlapping position. We have investigated the phase change in a magnetic spheroidal particle suspension for a two-dimensional system by means of Monte Carlo simulations. In the case of no external magnetic field, if the magnetic particle-particle interaction is sufficiently strong to favour cluster formation, long raft-like clusters tend to be formed in a dilute situation. With decreasing values of area fraction, a chain-like structure in a dense situation transforms into a raft-like structure within a narrow range of the particle area fraction. Similarly, the raft-like clusters are preferred in a weak applied magnetic field, but an increase in the field strength induces a phase change from a raft-like into a chain-like structure.Highlights of the present paper:
A simple assessment method has been proposed for the overlap between two spheroidal particles.
The particle overlap assessment is free from a complex mathematical manipulation regarding vectors and matrices.
A modified sphere-connected model has been proposed in order to more accurately evaluate a repulsive interaction due to the overlap of the steric layers coating spheroidal particles.
2D Monte Carlo simulations have been performed to elucidate the phenomenon of a phase change by magnetic spheroidal particles on a material plane surface.
A phase change between a raft-like and a chain-like aggregate structure is able to be controlled by the area fraction of particles and an external magnetic field.
The fundamental concept of phase discussed in this tutorial aimed at providing students with an explanation of the delays and processing parameters they may find in nuclear magnetic resonance (NMR) pulse programs. We consider the phase of radio-frequency pulses, receiver, and magnetization and how all these parameters are related to phases and offsets of signals in spectra. The impact of the off-resonance effect on the phase of the magnetization is discussed before presenting an overview of how adjustment of the time reference of the free induction decay avoids first-order correction of the phase of spectra. The main objective of this tutorial is to show how the relative phase of a pulse and the receiver can be used to change the reference frequency along direct and indirect dimensions of NMR experiments. Unusual of phase incrementation with non-90° angles will be illustrated on one- and two-dimensional NMR spectra. 相似文献