Cauchy Moment Research Articles

Thermodynamically consistent thermoelastic plate and shell formulations for small deformation and small strain using non-classical continuum mechanics incorporating internal rotations

The work presented in a recent paper by the authors [35] for a thermodynamically consistent and kinematic assumption free plate and shell formulation for small deformation and small strain based on the conservation and balance laws of classical continuum mechanics (CCM) is extended here for non-classical continuum mechanics (NCCM). This formulation incorporates additional physics due to internal rotations that arise due to the deformation gradient tensor. This physics is neglected in CCM, hence is absent in the plate and shell formulation of reference [35]. Consideration of this new physics requires modifications of the current balance laws as well as consideration of a new balance law “balance of moment of moments” (BMM) [2, 3]. Cauchy stress tensor becomes non-symmetric. Cauchy moment tensor is conjugate to the symmetric part of the rotation gradient tensor which exists now due to new physics. Balance of angular momenta yields additional three differential equations as part of the mathematical model. The new balance law (BMM) establishes symmetry of the Cauchy moment tensor. The new physics considered here exists in all deforming solid continua as it is due to the deformation gradient tensor, but is ignored in CCM. The consequence of this new physics is additional stiffness, hence additional strain energy storage and change in the time history of displacements and stress field compared to formulations based on CCM. The basic mathematical model for the plate and shell deformation consists of conservation and balance laws in $$\mathbb {R}^3$$ based on NCCM incorporating internal rotations. The associated finite element formulations for obtaining the solution of the mathematical model consists of : (i) geometry of the plate or shell described by the flat or curved middle surface (as done conventionally) and nodal vectors locating the top and bottom faces of the plate/shell (ii) the displacement field approximation that is p-version hierarchical in the plane as well as in the transverse direction (iii) integral form is constructed using Galerkin Method with Weak Form (GM/WF) and the corresponding element equations. The formulation presented here remains valid and accurate for thin as well as thick plate/shell and naturally reduces to the formulation of reference [35] based on classical continuum mechanics. Model problem studies and comparisons with the studies based on CCM formulation [35] will be presented in a follow up paper.

Ordered Rate Constitutive Theories for Non-Classical Thermofluids Based on Convected Time Derivatives of the Strain and Higher Order Rotation Rate Tensors Using Entropy Inequality.

This paper considers non-classical continuum theory for thermoviscous fluids without memory incorporating internal rotation rates resulting from the antisymmetric part of the velocity gradient tensor to derive ordered rate constitutive theories for the Cauchy stress and the Cauchy moment tensor based on entropy inequality and representation theorem. Using the generalization of the conjugate pairs in the entropy inequality, the ordered rate constitutive theory for Cauchy stress tensor considers convected time derivatives of the Green’s strain tensor (or Almansi strain tensor) of up to orders as its argument tensors and the ordered rate constitutive theory for the Cauchy moment tensor considers convected time derivatives of the symmetric part of the rotation gradient tensor up to orders . While the convected time derivatives of the strain tensors are well known the convected time derivatives of higher orders of the symmetric part of the rotation gradient tensor need to be derived and are presented in this paper. Complete and general constitutive theories based on integrity using conjugate pairs in the entropy inequality and the generalization of the argument tensors of the constitutive variables and the representation theorem are derived and the material coefficients are established. It is shown that for the type of non-classical thermofluids considered in this paper the dissipation mechanism is an ordered rate mechanism due to convected time derivatives of the strain tensor as well as the convected time derivatives of the symmetric part of the rotation gradient tensor. The derivations of the constitutive theories presented in the paper is basis independent but can be made basis specific depending upon the choice of the specific basis for the constitutive variables and the argument tensors. Simplified linear theories are also presented as subset of the general constitutive theories and are compared with published works.

Ordered rate constitutive theories for non-classical thermoviscoelastic solids with memory incorporating internal and Cosserat rotations

This paper considers conservation and balance laws for non-classical solid continua in the presence of internal rotations ( $${}_i \pmb {\varvec{\varTheta }}$$ ) due to the Jacobian of deformation and Cosserat rotations ( $${}_e \pmb {\varvec{\varTheta }}$$ ) at each material point. In these balance laws, internal rotations are completely defined as functions of the displacement gradient tensor, but Cosserat rotations are additional three degrees of freedom at each material point. When these rotations are resisted by the deforming matter, conjugate moments are created. For thermoviscoelastic solids with memory, these result in additional energy storage, dissipation mechanism, and rheology. This paper presents a thermodynamically consistent derivation of constitutive theories for such solids based on the entropy inequality in conjunction with representation theorem. Material coefficients are derived and discussed. The constitutive theories are presented in the absence as well as in the presence of the balance of moment of moments as additional balance law for non-classical continuum theories, and the resulting theories are compared with classical continuum theories in which this balance law is not needed. Retardation moduli corresponding to the Cauchy stress tensor as well as the Cauchy moment tensor are derived. In this paper we only consider small strain, small deformation physics.

Necessity of law of balance of moment of moments in non-classical continuum theories for solid continua

In the non-classical continuum theories for solid continua the presence of internal rotations and their gradients arising due to Jacobian of deformation and/or consideration of Cosserat rotations as additional unknown degrees of freedom at a material point necessitate existence of moment tensor. For small deformation, small strains theories, in Lagrangian description the Cauchy moment tensor and the rates of rotation gradients are rate of work conjugate pair in addition to the rate of work conjugate Cauchy stress tensor and the strain rate tensor. It is well established that in such non-classical theories the Cauchy stress tensor is non-symmetric and the antisymmetric components of the Cauchy stress tensor are balanced by gradients of the Cauchy moment tensor, the balance of angular momenta balance law. In the non-classical continuum theories incorporating internal rotations and conjugate moment tensor that are absent in the classical continuum theories, the fundamental question is “are the conservation and balance laws used in classical continuum mechanics sufficient to ensure dynamic equilibrium of the deforming volume of matter”. At this stage the Cauchy moment tensor remains non-symmetric if we only consider standard balance laws that are used in classical continuum theories. Thus, requiring constitutive theories for the symmetric as well as anti-symmetric Cauchy moment tensors. The work presented in this paper shows that when the thermodynamically consistent constitutive theories are used for symmetric as well as antisymmetric Cauchy moment tensor non physical and spurious solutions result even in simple model problems. This suggests that perhaps the additional conjugate tensors resulting due to presence of internal rotations, namely the Cauchy moment tensor and the antisymmetric part of the Cauchy stress stress tensor must obey some additional law or restriction so that the spurious behavior is precluded. This paper demonstrates that in the non-classical theory with internal rotations considered here the law of balance of moment of moments and the consideration of the equilibrium of moment of moments are in fact identical. When this balance law is considered the Cauchy moment tensor becomes symmetric, hence eliminating the constitutive theory for the antisymmetric Cauchy moment tensor and thereby eliminating spurious and non physical solutions. The necessity of this balance law is established theoretically and is also demonstrated through model problems using thermoelastic solids with small strain small deformation as an example. The findings reported in this paper hold for thermoviscoelastic solids with and without memory as well as when deformation and strains are small. Extensions of the concepts presented here for finite deformation and finite strain will be presented in a follow up paper.

Necessity of law of balance/equilibrium of moment of moments in non-classical continuum theories for fluent continua

In the non-classical theories for fluent continua, the presence of internal rotation rates and their gradients arising due to the velocity gradient tensor necessitate existence of moment tensor. The Cauchy moment tensor acting on the faces of the deformed tetrahedron (derived using Cauchy principle) and the gradients of the rates of total rotations are a rate of work conjugate pair in addition to the rate of work conjugate Cauchy stress tensor and rate of strain tensor. It is well established that in such non-classical continuum theories the Cauchy stress tensor is non-symmetric and the antisymmetric components of the Cauchy stress tensor are balanced by the gradients of the Cauchy moment tensor, balance of angular momenta balance law. In the non-classical continuum theories incorporating internal rotation rates and conjugate Cauchy moment tensor that are absent in classical continuum theories, the fundamental question is “are the conservation and balance laws used in classical continuum mechanics sufficient to ensure dynamic equilibrium of the deforming volume of matter?" If one only considers conservation and balance laws used in classical continuum theories, then the Cauchy moment tensor is non-symmetric. Thus, requiring constitutive theories for the symmetric as well as non-symmetric Cauchy moment tensors. The work presented in this paper shows that when the thermodynamically consistent constitutive theories are used for the symmetric as well as antisymmetric Cauchy moment tensors, non-physical and spurious solutions result even in simple flows. This suggests that perhaps the additional conjugate tensors resulting due to the presence of internal rotation rates, namely the Cauchy moment tensor and the antisymmetric part of Cauchy stress tensor, must obey some additional law or restriction so that the spurious behavior is precluded. The paper demonstrates that in the non-classical theory with internal rotation rates considered here the balance of moment of moments balance law and the equilibrium of moment of moments are in fact identical. When this balance law is considered, the Cauchy moment tensor becomes symmetric, hence eliminating the constitutive theory for the antisymmetric Cauchy moment tensor and thereby eliminating spurious and non-physical solutions. The necessity of this balance/equilibrium law is established theoretically, its derivation is presented using rate considerations, and its necessity is also demonstrated by a model problem using thermoviscous incompressible fluid as an example. The findings reported in this paper hold for all fluent continua, compressible as well as incompressible.

Ordered Rate Constitutive Theories for Non-Classical Thermoviscoelastic Fluids Incorporating Internal and Cosserat Rotation Rates

This paper considers conservation and balance laws for non-classical fluent continua in the presence of internal rotation rates due to the velocity gradient tensor and the rotation rates due to Cosserat rotations. In these balance laws, the internal rotation rates are completely defined as functions of the velocity gradient tensor, but the Cosserat rotation rates are additional three degrees of freedom at each material point. When these rotation rates are resisted by the deforming continua, conjugate moments are created. For thermoviscoelastic fluent continua, these result in additional dissipation mechanism as well as rheology. This paper presents a thermodynamically consistent derivation of constitutive theories for such fluids based on the entropy inequality in conjunction with the representation theorem using integrity, i.e., complete basis. Material coefficients are derived and discussed. The constitutive theories are presented in the absence as well as presence of the balance of moments of moments as a balance law and are compared with the classical continuum theories. Retardation moduli corresponding to the Cauchy stress tensor, both symmetric and antisymmetric, as well as the symmetric and antisymmetric Cauchy moment tensors are derived. The constitutive theories presented in this paper are ordered rate theories. These incorporate convected time derivatives of the strain tensor up to order [Formula: see text] and the convected time derivatives of the stress and moment tensors up to certain orders. Simplified forms of the constitutive theories are also derived. It is shown and concluded that the constitutive theories for thermoviscoelastic fluids based on classical continuum theory such as Maxwell model, Oldroyd-B model, Giesekus model, etc., are all a subset of the constitutive theories presented in this paper for non-classical physics. Both compressible and incompressible thermoviscoelastic fluids are considered.

Restrictions on the Material Coefficients in the Constitutive Theories for Non-Classical Viscous Fluent Continua

This paper considers conservation and balance laws and the constitutive theories for non-classical viscous fluent continua without memory, in which internal rotation rates due to the velocity gradient tensor are incorporated in the thermodynamic framework. The constitutive theories for the deviatoric part of the symmetric Cauchy stress tensor and the Cauchy moment tensor are derived based on integrity. The constitutive theories for the Cauchy moment tensor are considered when the balance of moments of moments 1) is not a balance law and 2) is a balance law. The constitutive theory for heat vector based on integrity is also considered. Restrictions on the material coefficients in the constitutive theories for the stress tensor, moment tensor, and heat vector are established using the conditions resulting from the entropy inequality, keeping in mind that the constitutive theories derived here based on integrity are in fact nonlinear constitutive theories. It is shown that in the case of the simplest linear constitutive theory for stress tensor used predominantly for compressible viscous fluids, Stokes' hypothesis or Stokes' assumption has no thermodynamic basis, hence may be viewed incorrect. Thermodynamically consistent derivations of the restrictions on various material coefficients are presented for non-classical as well as classical theories that are applicable to nonlinear constitutive theories, which are inevitable if the constitutive theories are derived based on integrity.

Finite Element Processes Based on GM/WF in Non-Classical Solid Mechanics

In non-classical thermoelastic solids incorporating internal rotation and conjugate Cauchy moment tensor the mechanical deformation is reversible. This suggests that within the realm of linear mathematical models that only consider small strains and small deformation the mechanical deformation is reversible. Hence, it is possible to recast the conservation and balance laws along with constitutive theories in a form that adjoint A* of the differential operator A in mathematical model is same as the differential operator A. This holds regardless of whether we consider an initial value problem (IVP) (when the integrals over open boundary are neglected) or boundary value problem (BVP). Thus, in such cases Galerkin method with weak form (GM/WF) for BVPs and space-time Galerkin method with weak form (STGM/WF) for IVPs are highly meritorious due to the fact that: 1) the integral form for BVPs is variationally consistent (VC) and 2) the space-time integral forms for IVP are space time variationally consistent (STVC). The consequence of VC and STVC integral forms is that the resulting coefficient matrices are symmetric and positive definite ensuring unconditionally stable computational processes for both BVPs and IVPs. Other benefits of GM/WF and space-time GM/WF are simplicity of specifying boundary conditions and initial conditions, especially traction boundary conditions and initial conditions on curved boundaries due to self-equilibrating nature of the sum of secondary variables that only exist in GM/WF due to concomitant. In fact, zero traction conditions are automatically satisfied in GM/WF, hence need not be specified at all. While VC and STVC feature also exists in least squares process (LSP) and space-time least squares finite element processes (STLSP) for BVPs and IVPs, the ease of specifying traction boundary conditions feature in GM/WF and STGM/WF is highly meritorious compared to LSP and STLSP in which zero traction conditions need to be explicitly specified. A disadvantage of GM/WF and STGM/ WF is that the mathematical models (momentum equations) needed in the desired form contain higher order derivatives of displacements (upto fourth order), hence necessitate use of higher order spaces in their solution. As well known, this problem can be easily overcome in LSP and STLSP by introduction of auxiliary equations and auxiliary variables, thus keeping the highest orders of the derivatives of the dependent variables to one or any other desired order. A serious disadvantage of this approach in LSP is the significant increase in the number of dependent variables, hence poor computational efficiency. In this paper we consider non-classical continuum models for internally polar linear elastic solids in which internal rotations due to displacement gradient tensor (hence internal polar physics) are considered in the conservation and the balance laws and the constitutive theories. For simplicity, we only consider isothermal case; hence energy equation is not part of mathematical model. When using mathematical models derived in displacements in GM/WF and LSP in constructing integral forms, we note that in GM/WF the number of dependent variables is reduced drastically (only three in R3), whereas in case of first order systems used in LSP and STLSP we may have as many as 22 dependent variables for isothermal case. Thus, GM/WF results in dramatic improvement in computational efficiency as well as accuracy when minimally conforming spaces are used for approximations. In this paper we only consider mathematical model in R2 for BVPs (for simplicity). Mathematical models for IVP and BVP in R3 will be considered in subsequent paper. The integral form is derived in R2 using GM/WF. Numerical examples are presented using GM/WF and LSP to demonstrate advantages of finite element process derived using integral form based on GM/WF for non-classical linear theories for solids incorporating internal rotations due to displacement gradient tensor.

Rate Constitutive Theories of Orders n and 1n for Internal Polar Non-Classical Thermofluids without Memory

In recent papers, Surana et al. presented internal polar non-classical Continuum theory in which velocity gradient tensor in its entirety was incorporated in the conservation and balance laws. Thus, this theory incorporated symmetric part of the velocity gradient tensor (as done in classical theories) as well as skew symmetric part representing varying internal rotation rates between material points which when resisted by deforming continua result in dissipation (and/or storage) of mechanical work. This physics referred as internal polar physics is neglected in classical continuum theories but can be quite significant for some materials. In another recent paper Surana et al. presented ordered rate constitutive theories for internal polar non-classical fluent continua without memory derived using deviatoric Cauchy stress tensor and conjugate strain rate tensors of up to orders n and Cauchy moment tensor and its conjugate symmetric part of the first convected derivative of the rotation gradient tensor. In this constitutive theory higher order convected derivatives of the symmetric part of the rotation gradient tensor are assumed not to contribute to dissipation. Secondly, the skew symmetric part of the velocity gradient tensor is used as rotation rates to determine rate of rotation gradient tensor. This is an approximation to true convected time derivatives of the rotation gradient tensor. The resulting constitutive theory: (1) is incomplete as it neglects the second and higher order convected time derivatives of the symmetric part of the rotation gradient tensor; (2) first convected derivative of the symmetric part of the rotation gradient tensor as used by Surana et al. is only approximate; (3) has inconsistent treatment of dissipation due to Cauchy moment tensor when compared with the dissipation mechanism due to deviatoric part of symmetric Cauchy stress tensor in which convected time derivatives of up to order n are considered in the theory. The purpose of this paper is to present ordered rate constitutive theories for deviatoric Cauchy strain tensor, moment tensor and heat vector for thermofluids without memory in which convected time derivatives of strain tensors up to order n are conjugate with the Cauchy stress tensor and the convected time derivatives of the symmetric part of the rotation gradient tensor up to orders 1n are conjugate with the moment tensor. Conservation and balance laws are used to determine the choice of dependent variables in the constitutive theories: Helmholtz free energy density Φ, entropy density η, Cauchy stress tensor, moment tensor and heat vector. Stress tensor is decomposed into symmetric and skew symmetric parts and the symmetric part of the stress tensor and the moment tensor are further decomposed into equilibrium and deviatoric tensors. It is established through conjugate pairs in entropy inequality that the constitutive theories only need to be derived for symmetric stress tensor, moment tensor and heat vector. Density in the current configuration, convected time derivatives of the strain tensor up to order n, convected time derivatives of the symmetric part of the rotation gradient tensor up to orders 1n, temperature gradient tensor and temperature are considered as argument tensors of all dependent variables in the constitutive theories based on entropy inequality and principle of equipresence. The constitutive theories are derived in contravariant and covariant bases as well as using Jaumann rates. The nth and 1nth order rate constitutive theories for internal polar non-classical thermofluids without memory are specialized for n = 1 and 1n = 1 to demonstrate fundamental differences in the constitutive theories presented here and those used presently for classical thermofluids without memory and those published by Surana et al. for internal polar non-classical incompressible thermofluids.

Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2

Abstract We report the implementation and application of linear response density-functional theory (DFT) based on the 4-component relativistic Dirac–Coulomb Hamiltonian. The theory is cast in the language of second quantization and is based on the quasienergy formalism (Floquet theory), replacing the initial state dependence of the Runge–Gross theorem by periodic boundary conditions. Contradictions in causality and symmetry of the time arguments are thereby avoided and the exchange-correlation potential and kernel can be expressed as functional derivatives of the quasienergy. We critically review the derivation of the quasienergy analogues of the Hohenberg–Kohn theorem and the Kohn–Sham formalism and discuss the nature of the quasienergy exchange-correlation functional. Structure is imposed on the response equations in terms of Hermiticity and time-reversal symmetry. It is observed that functionals of spin and current densities, corresponding to time-antisymmetric operators, contribute to frequency-dependent and not static electric properties. Physically, this follows from the fact that only a time-dependent electric field creates a magnetic field. It is furthermore observed that hybrid functionals enhance spin polarization since only exact exchange contributes to anti-Hermitian trial vectors. We apply 4-component relativistic linear response DFT to the calculation of the frequency-dependent polarizability of the isoelectronic series Hg, AuH and PtH2. Unlike for the molecules, the effect of electron correlation on the polarizability of the mercury atom is very large, about 25%. We observe a remarkable performance of the local-density approximation (LDA) functional in reproducing the experimental frequency-dependent polarizability of this atom, clearly superior to that of the BLYP and B3LYP functionals. This allows us to extract Cauchy moments (S(−4) = 382.82 and S(−6) = 6090.89 a.u.) that we believe are superior to experiment since we go to higher order in the Cauchy moment expansion.

Static and dynamic polarisabilities, Cauchy coefficients and their anisotropies: an evaluation of DFT functionals

We have studied the behaviour of static and dynamic polarisabilities for a set of small molecules and compared it with earlier experimental and computational work. The polarisabilities have been calculated using non-local and hybrid functionals under density functional theory (DFT). Calculations at several low frequencies enable the Cauchy moment S(−4) to be found for both the isotropic and anisotropic polarisabilities. The DFT values obtained with the hybrid functional are in good agreement with experimental values. The PBE0 functional gives slightly more accurate results than the traditional CCSDLR method.

Static and dynamic polarisabilities, Cauchy coefficients and their anisotropies: a comparison of standard methods

The static and dynamic polarisabilities of a range of small molecules have been calculated and compared with earlier experimental and computational work. The polarisabilities have been calculated using SCF and density functional theory (DFT) methods, the latter using local and non-local, hybrid functionals. Calculations at several low frequencies enable the Cauchy moment S(−4) to be found for both the isotropic and anisotropic polarisabilities. Results have been computed using two basis sets, Sadlej's medium-size polarized basis set and Dunning's correlation consistent triple-zeta basis set augmented with additional polarisation functions. The DFT values obtained with the hybrid functional are in good agreement with both experimental values and coupled-cluster results.

Moment Theory Bounds for the Second-Order Optical Properties of Atoms and Molecules

A variety of oscillator-strength-distribution frequency moments are employed in conjunction with theorems from the theory of moments to construct bounded estimates for the dynamic polarizabilities and related optical properties of atoms and diatomic molecules. This technique circumvents the explicit construction of an accurate approximation to the dipole oscillator-strength distribution appearing in the Kramers-Heisenberg formula, and relates the dispersive optical properties of a system to the simpler frequency moments of its excitation spectrum. The bounds obtained follow from the theory of Tchebycheff systems of functions, although the Stieltjes nature of the polarizability insures that various other related formalisms, including the theory of Padé approximants, Gaussian quadratures, variational principles, and linear programming methods, can also be employed in their construction. Illustrative applications of the moment technique are given for the ground states of atoms and diatomic molecules employing oscillator-strength sum-rule moments, which can be determined from the ground state wavefunction of the system, and negative-even-integer (Cauchy) moments, determined from both theoretical and semi-empirical procedures. Highly accurate bounds for the refractivities, Verdet coefficients, and Rayleigh scattering cross sections of atomic and molecular hydrogen and helium are obtained using a small number of sum-rule moments and the static value of the polarizability. The sum-rule moment bounds obtained for the optical properties of the heavier inert gases, which exhibit more structured and complex dipole excitation spectra, are somewhat weaker than those for the smaller systems, although the mean values of the bounds are generally in good agreement with experiment. The long wavelength Faraday rotation data for neon appears to be somewhat anomalous, however. Theoretical and semiempirical Cauchy moments for the polarizability components of diatomic hydrogen, nitrogen, and oxygen are employed in the construction of Cauchy moment bounds. The theoretical results for molecular hydrogen, in the time-dependent Hartree-Fock approximation, are in good agreement with previous theoretical determinations of the dispersion in hydrogen, and the semiempirical results aid in the interpretation of uv Rayleigh scattering measurements for molecular hydrogen and nitrogen. Comparisons of the Cauchy moment bounds for the molecular Verdet coefficients with measured Faraday rotation data shows that all three diatomic gases satisfy the ``modified'' Becquerel formula. The ease with which bounds for the second-order optical properties of atoms and molecules can be constructed when the required frequency moments are available suggests that the moment technique should be one of continuing interest, with extensions of the approach to additional linear and nonlinear optical susceptibilities expected to be similarly rewarding.