Temperature dependence in interatomic potentials and an improved potential for Ti

The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic potentials which are used in molecular dynamics, as a model for the forces on a system. These forces should be the derivative of the free energy of the electronic system, which includes contributions from the entropy of the electronic states. This free energy is weakly temperature dependent, and although this can be safely neglected in many cases there are some systems where the electronic entropy plays a significant role. Here a method is proposed to incorporate electronic entropy in the Sommerfeld approximation into empirical potentials. The method is applied as a correction to an existing potential for titanium. Thermal properties of the new model are calculated, and a simple method for fixing the melting point and solid-solid phase transition temperature for existing models fitted to zero temperature data is presented.Comment: CCP 201

MUSCLE ACTIVATION PATTERNS AT THE KNEE JOINT DURING UNANTICIPATED SIDESTEPPING TASKS

The purpose of this paper was to investigate the muscle activation patterns during preplanned (PP) and unanticipated (UN) sidestepping tasks, with respect to the external moments applied to the joint. Ten healthy male subjects performed running and sidestepping tasks under PP and UN conditions. Activation from ten knee muscles was estimated using surface EMG and averaged across stages of the stance phase. Selective activation of medial and lateral muscles and co-contraction of flexors and extensors were used to stabilise the joint under PP conditions, whereas only generalised co-contraction strategies were employed during the UN condition. Net muscle activation during the UN sidestepping tasks only increased by 10-20%, compared with the 200% increase in external joint load. This study has implications for the prevention of ligament injuries

Total energy calculation of high pressure selenium: The origin of incommensurate modulations in Se-IV and the instability of proposed Se-II

We present calculation of the high pressure crystal structures in selenium, including rational approximants to the recently reported incommensurate phases. We show how the incommensurate phases can be intuitively explained in terms of imaginary phonon frequencies arising from Kohn anomalies in the putative undistorted phase. We also find inconsistencies between the calculated and experimental Se-II phase - the calculations show it to be a metastable metal while the experiment finds a stable semiconductor. We propose that the experimentally reported structure is probably in error.Comment: 4 pages 4 figure

Phase mapping of aging process in InN nanostructures: oxygen incorporation and the role of the zincblende phase

Uncapped InN nanostructures undergo a deleterious natural aging process at ambient conditions by oxygen incorporation. The phases involved in this process and their localization is mapped by Transmission Electron Microscopy (TEM) related techniques. The parent wurtzite InN (InN-w) phase disappears from the surface and gradually forms a highly textured cubic layer that completely wraps up a InN-w nucleus which still remains from original single-crystalline quantum dots. The good reticular relationships between the different crystals generate low misfit strains and explain the apparent easiness for phase transformations at room temperature and pressure conditions, but also disable the classical methods to identify phases and grains from TEM images. The application of the geometrical phase algorithm in order to form numerical moire mappings, and RGB multilayered image reconstructions allows to discern among the different phases and grains formed inside these nanostructures. Samples aged for shorter times reveal the presence of metastable InN:O zincblende (zb) volumes, which acts as the intermediate phase between the initial InN-w and the most stable cubic In2O3 end phase. These cubic phases are highly twinned with a proportion of 50:50 between both orientations. We suggest that the existence of the intermediate InN:O-zb phase should be seriously considered to understand the reason of the widely scattered reported fundamental properties of thought to be InN-w, as its bandgap or superconductivity.Comment: 18 pages 7 figure