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Register a new userIsothermal and Adiabatic Elastic Tensors
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The adiabatic elastic modulus is often useful in the high frequency response of materials. Unfortunately, it can be much more difficult to directly measure the adiabatic elastic modulus of material than the isothermal elastic modulus. We derive the relationship between the adiabatic and isothermal elastic tensors from the first law of thermodynamics.
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Point defects in body-centred cubic Fe, Cr and concentrated random magnetic Fe-Cr are investigated using density functional theory and theory of elasticity. The volume of a substitutional Cr atom in ferromagnetic bcc Fe is approximately 18% larger than the volume of a host Fe atom, whereas the volume of a substitutional Fe atom in antiferromagnetic bcc Cr is 5% smaller than the volume of a host Cr atom. Elastic dipole $boldsymbol{P}$ and relaxation volume $boldsymbol{Omega}$ tensors of vacancies and self-interstitial atom (SIA) defects exhibit large fluctuations, with vacancies having negative and SIA large positive relaxation volumes. Dipole tensors of vacancies are nearly isotropic across the entire alloy composition range, with diagonal elements $P_{ii}$ decreasing as a function of Cr content. Fe-Fe and Fe-Cr SIA dumbbells are more anisotropic than Cr-Cr dumbbells. Fluctuations of elastic dipole tensors of SIA defects are primarily associated with the variable crystallographic orientations of the dumbbells. Statistical properties of tensors $boldsymbol{P}$ and $boldsymbol{Omega}$ are analysed using their principal invariants, suggesting that point defects differ significantly in alloys containing below and above 10% at. Cr. The relaxation volume of a vacancy depends sensitively on whether it occupies a Fe or a Cr lattice site. A correlation between elastic relaxation volumes and magnetic moments of defects found in this study suggests that magnetism is a significant factor influencing elastic fields of defects in Fe-Cr alloys.
The acoustic sound dispersion of nitrogen in its liquid and supercritical phases has been studied by Inelastic X-Ray Scattering. Approaching supercritical conditions, the gradual disappearance of the positive sound dispersion, characteristic of the low temperature liquid, is observed. In the supercritical state, evidence for a crossover between adiabatic and isothermal sound propagation regimes is inferred by an analysis of the dynamic structure factor based on generalized hydrodynamics.
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Dallas R. Trinkle (Department of Materials Science
, Engineering
, n University of Illinois
2016
Computational atomic-scale methods continue to provide new information about geometry, energetics, and transition states for interstitial elements in crystalline lattices. This data can be used to determine the diffusivity of interstitials by finding steady-state solutions to the master equation. In addition, atomic-scale computations can provide not just the site energy, but also the stress in the cell due to the introduction of the defect to compute the elastic dipole. We derive a general expression for the fully anistropic diffusivity tensor from site and transition state energies, and three derivatives of the diffusivity: the elastodiffusion tensor (derivative of diffusivity with respect to strain), the activation barrier tensor (logarithmic derivative of diffusivity with respect to inverse temperature) and activation volume tensor (logarithmic derivative of diffusivity with respect to pressure). Computation of these quantities takes advantage of crystalline symmetry, and we provide an open-source implementation of the algorithm. We provide analytic results for octahedral-tetrahedral networks in face-centered cubic, body-centered cubic, and hexagonal closed-packed lattices, and conclude with numerical results for C in Fe.
A scheme suggested in the literature to determine the symmetry-imposed shape of linear response tensors is revised and extended to allow for the treatment of more complex situations. The extended scheme is applied to discuss the shape of the spin conductivity tensor for all magnetic space groups. This allows in particular investigating the character of longitudinal as well as transverse spin transport for arbitrary crystal structure and magnetic order that give rise e.g. to the spin Hall, Nernst and the spin-dependent Seebeck effects. In addition we draw attention to a new longitudinal spin transport phenomenon occurring in certain nonmagnetic solids.
We have recently proposed an efficient computation method for the frictionless linear elastic axisymmetric contact of coated bodies [A. Perriot and E. Barthel, J. Mat. Res. 19 (2004) 600]. Here we give a brief description of the approach. We also discuss implications of the results for the instrumented indentation data analysis of coated materials. Emphasis is laid on incompressible or nearly incompressible materials (Poisson ratio $ u>0.4$): we show that the contact stiffness rises much more steeply with contact radius than for more compressible materials and significant elastic pile-up is evidenced. In addition the dependence of the penetration upon contact radius increasingly deviates from the homogeneous reference case when the Poisson ratio increases. As a result, this algorithm may be helpful in instrumented indentation data analysis on soft and nearly incompressible layers.
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