590 research outputs found

    Temperature dependence in interatomic potentials and an improved potential for Ti

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    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

    Infrared Peak Splitting from Phonon Localization in Solid Hydrogen

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    We show that the isotope effect leads to a completely different spectroscopic signal in hydrogen-deuterium mixtures, compared to pure elements that have the same crystal structure. This is particularly true for molecular vibrations, which are the main source of information about the structure of high-pressure hydrogen. Mass disorder breaks translational symmetry, meaning that vibrations are localized almost to single molecules, and are not zone-center phonons. In mixtures, each observable IR peak corresponds to a collection of many such molecular vibrations, which have a distribution of frequencies depending on local environment. Furthermore discrete groups of environments cause the peaks to split. We illustrate this issue by considering the IR spectrum of the high pressure Phase III structure of hydrogen, recently interpreted as showing novel phases in isotopic mixtures. We calculate the IR spectrum of hydrogen/deuterium mixtures in the C2/cC2/c and CmcaCmca-12 structures, showing that isotopic disorder gives rise to mode localization of the high frequency vibrons. The local coordination of the molecules leads to discrete IR peaks. The spread of frequencies is strongly enhanced with pressure, such that more peaks become resolvable at higher pressures, in agreement with the recent measurements.Comment: Final author versio

    THE ART ATHLETE: A SPORTS BIOMECHANICS PERSPECTIVE

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    Overuse injuries are as much a problem for ‘art athletes’ (dancers and musicians and performing artists generally) as they are for those we more commonly term ‘athletes’. Lower back injuries in male ballet dancers are certainly commonplace. 3D motion analysis in combination with 3D Static Strength Predicting analysis showed that compressive forces at L5/S1 were above the National Institute of Occupational Safety and Health ‘Back Compression Design Limit’ (~ 4,500N) and shear forces were high (~ 530 N) for male dancers performing two commonly used classical lifts. A research design for the use of an opto-reflective motion analysis (Vicon) to investigate shoulder joint loading in cellists and violinists will also be presented
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