Strain induced phase transitions and hysteresis in aluminium nitride: a density functional theory study.

Computer atomistic simulations based on density functional theory were carried out to investigate strain induced phase transitions in aluminium nitride (AlN). The wurtzite to graphitic and graphitic to wurtzite transformations were investigated at the atomic level and their physical origins were identified. Both phase transitions were found to be of the first order.

The dissociation of (a+c) misfit dislocations at the InGaN/GaN interface.

In hexagonal materials, (a+c) dislocations are typically observed to dissociate into partial dislocations. Edge (a+c) dislocations are introduced into (0001) nitride semiconductor layers by the process of plastic relaxation. As there is an increasing interest in obtaining relaxed InGaN buffer layers for the deposition of high In content structures, the study of the dissociation mechanism of misfit (a+c) dislocations laying at the InGaN/GaN interface is then crucial for understanding their nucleation and glide mechanisms.

The heterogeneous nucleation of threading dislocations on partial dislocations in III-nitride epilayers.

III-nitride compound semiconductors are breakthrough materials regarding device applications. However, their heterostructures suffer from very high threading dislocation (TD) densities that impair several aspects of their performance. The physical mechanisms leading to TD nucleation in these materials are still not fully elucidated.

Core properties and the role of screw dislocations in the bulk n-type conductivity in InN.

First principles calculations, based on density functional theory, have been carried out to investigate the role of screw dislocations in the bulk n-type conductivity which is usually observed in indium nitride. Energetics, atomic and electronic structures of different core configurations of dislocations, running along the [0001] polar or along the [112[combining macron]0] non-polar direction, have been determined and compared. This enabled inspection of the modifications in the properties of screw dislocations when the growth direction is changed.

Microstructure analysis and mechanical properties by instrumented indentation of Charonia Lampas Lampas shell.

Scanning electron microscopy, X-ray diffraction and Fourier transformed infrared spectroscopy have been used to characterize the microstructure and instrumented microindentation for the determination of the mechanical properties of Charonia Lampas Lampas shell. Both elastic modulus and hardness are found to be dependent on the texture of the three distinct layers. From the analysis of load-depth curves, the shell exhibits small viscoelastic behaviour at low indentation loads and mainly elastoplastic behaviour at higher loads.

Impact of screw and edge dislocations on the thermal conductivity of individual nanowires and bulk GaN: a molecular dynamics study.

We report the thermal transport properties of wurtzite GaN in the presence of dislocations using molecular dynamics simulations. A variety of isolated dislocations in a nanowire configuration are analyzed and found to considerably reduce the thermal conductivity while impacting its temperature dependence in a different manner. Isolated screw dislocations reduce the thermal conductivity by a factor of two, while the influence of edge dislocations is less pronounced.