Elastic stiffness coefficients of thiourea from thermal diffuse scattering

The complete elastic stiffness tensor of thiourea has been determined from thermal diffuse scattering (TDS) using high-energy photons (100 keV). Comparison with earlier data confirms a very good agreement of the tensor coefficients. In contrast with established methods to obtain elastic stiffness coefficients (e.g. Brillouin spectroscopy, inelastic X-ray or neutron scattering, ultrasound spectroscopy), their determination from TDS is faster, does not require large samples or intricate sample preparation, and is applicable to opaque crystals. Using high-energy photons extends the applicability of the TDS-based approach to organic compounds which would suffer from radiation damage at lower photon energies.

Elastic Coefficients of β-HMX as Functions of Pressure and Temperature from Molecular Dynamics

The isothermal second-order elastic stiffness tensor and isotropic moduli of β-1,3,5,7- tetranitro-1,3,5,7-tetrazoctane (β-HMX) were calculated, using the P21/n space group convention, from molecular dynamics for hydrostatic pressures ranging from 10−4 to 30 GPa and temperatures ranging from 300 to 1100 K using a validated all-atom flexible-molecule force field. The elastic stiffness tensor components were calculated as derivatives of the Cauchy stress tensor components with respect to linear strain components. These derivatives were evaluated numerically by imposing small, prescribed finite strains on the equilibrated β-HMX crystal at a given pressure and temperature and using the equilibrium stress tensors of the strained cells to obtain the derivatives of stress with respect to strain. For a fixed temperature, the elastic coefficients increase substantially with increasing pressure, whereas, for a fixed pressure, the elastic coefficients decrease as temperature increases, in accordance with physical expectations. Comparisons to previous experimental and computational results are provided where possible.

Effect of variations in microstructure on clay elastic anisotropy

Rock physics provides a crucial link between seismic and reservoir properties, but it requires knowledge of the elastic properties of rock components. Whereas the elastic properties of most rock components are known, the anisotropic elastic properties of clay are not. Scanning electron microscopy studies of clay in shales indicate that individual clay platelets vary in orientation but are aligned locally. We present a simple model of the elastic properties of a region (domain) of locally aligned clay platelets that accounts for the volume fraction, aspect ratio, and elastic-stiffness tensor of clay platelets, as well as the effective elastic properties of the interplatelet medium. Variations in clay anisotropy are quantified by examining the effects of varying model parameters upon the effective transverse-isotropic (TI) elastic-stiffness tensor of a domain. Statistics of these distributions and correlations between stiffnesses and anisotropy parameters enable the most probable sets of stiffnesses to be identified for rock physics calculations. The mean of these distributions is on the order of twice the mode for in-plane stiffnesses ([Formula: see text], [Formula: see text], [Formula: see text]), but it is of the same order as the mode for out-of-plane stiffnesses ([Formula: see text], [Formula: see text], [Formula: see text]). Despite random sampling, well-defined relations emerge, consistent with similar shale relations reported in the literature. Expressing these relations in terms of [Formula: see text] for a single domain of aligned clay platelets facilitates their general application. In the limit that the volume fraction approaches unity, the elastic stiffnesses thus derived reproduce those of the clay mineral assumed as platelets. Given the elastic-stiffness tensor of a single domain of aligned clay platelets, the effective TI elastic-stiffness tensor of clay is obtained by integrating over the clay-platelet orientation-distribution function.

Modified Eshelby tensor for an anisotropic matrix with interfacial damage

We derive a simple tensor algebraic expression of the modified Eshelby tensor for a spherical inclusion embedded in an arbitrarily anisotropic matrix in terms of three tensor quantities (the fourth-order identity tensor, the elastic stiffness tensor, and the Eshelby tensor) and two scalar quantities (the inclusion radius and interfacial spring constant), when the interfacial damage is modelled as a linear-spring layer of vanishing thickness. We validate the expression for a triclinic crystal involving 21 independent elastic constants against finite element analysis.

The elastic anisotropy of clay minerals

The layered structure of clay minerals produces large elastic anisotropy due to the presence of strong covalent bonds within layers and weaker electrostatic bonds in between. Technical difficulties associated with small grain size preclude experimental measurement of single-crystal elastic moduli. However, theoretical calculations of the complete elastic tensors of several clay minerals have been reported, using either first-principle calculations based on density functional theory or molecular dynamics. Because of the layered microstructure, the elastic stiffness tensor obtained from such calculations can be approximated to good accuracy as a transversely isotropic (TI) medium. The TI-equivalent elastic moduli of clay minerals indicate that Thomsen’s anisotropy parameters [Formula: see text] and [Formula: see text] are large and positive, whereas [Formula: see text] is small or negative. A least-squares inversion for the elastic properties of a best-fitting equivalent TI medium consisting of two isotropic layers to the elastic properties of clay minerals indicates that the shear modulus of the stiffest layer is considerably larger than the softest layer, consistent with the expected high compliance of the interlayer region in clay minerals. It is anticipated that the elastic anisotropy parameters derived from the best-fitting TI approximation to the elastic stiffness tensor of clay minerals will find applications in rock physics for seismic imaging, amplitude variation with offset analysis, and geomechanics.

A Spectral Iterative Method for the Computation of Effective Properties Of Elastically Inhomogeneous Polycrystals

We report an efficient phase field formalism to compute the stress distribution in polycrystalline materials with arbitrary elastic inhomogeneity and anisotropy The dependence of elastic stiffness tensor on grain orientation is taken into account, and the elastic equilibrium equation is solved using a spectral iterative perturbation method. We discuss its applications to computing residual stress distribution in systems containing arbitrarily shaped cavities and cracks (with zero elastic modulus) and to determining the effective elastic properties of polycrystals and multilayered composites.