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kamal_sourour_rate: nth-order plus autocatalytic cure kinetics - #136
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Review findings (design, tmech expressions instead of component loops, modern C++, comments, tests, correctness). Severity: must = wrong result, hang, build break or unreachable feature; should = design, duplication, accuracy; nit = style. kamal_sourour_rate — needs changes
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load_driver runs one material point under mixed strain/stress control (uniaxial stress solves the five lateral strains with the material tangent) and records the Newton residuals; material_report runs the load cases of a case.json and writes CSV; reports/make_report.py turns them into figures and the results section of docs/materials/<material>/README.md.
The correction solves (P:C:P + Isym - P + Iskw) : d_eps = -P:(sigma - sigma*) with tmech::invf instead of a hand-written 6x6 elimination; Iskw makes the operator regular on the full 9x9 space. Strain, stress and tangent are tensors, converted to and from the evaluator buffers with tensor_conversion.
…n tensor, float-safe rotation_to The elliptic integrals come from Boost.Math where they are first used (the Eshelby tensors). rotation() builds [axis]_x as -(epsilon . axis); rotation_to() uses 8 eps of the scalar type instead of 1e-14, which did not compile for float and would have been c > 1 there. [[nodiscard]] on the pure helpers.
…per shape eshelby_sphere, eshelby_cylinder, eshelby_spheroid and eshelby_ellipsoid consume nu_source / nu_property and publish the output "tensor"; the engine orders and re-evaluates them with nu. Two scalar producers feed them: poisson_ratio_from_moduli (K_source, G_source -> value) and isotropic_moduli (tangent_source -> K, G, poisson_ratio through isotropize, rejecting an anisotropic tangent). Composites hold a node through eshelby_tensor_interface (tensor() at the wired nu, tensor(nu) for the self-consistent iterate). core/eshelby.h keeps the closed forms: the integrals come from Boost.Math (ellint_rd), the tensors are assembled on the eigenprojectors, equal axes are detected at sqrt(eps).
core/isotropize.h: K = Pvol::C / Dim, G = Pdev::C / (2 (Dim(Dim+1)/2 - 1)), and the isotropic part built from them. core/lebedev.h with generated tables (tools/extract_lebedev.py from uvwmaterial's rule, precisions 3 to 23, up to 194 points): spherical means and integrals of tensor-valued functions of the direction. eshelby::depolarisation for ellipsoids via Carlson's R_J, the elliptic cylinder in closed form, and the cylinder along a direction.
Phases are materials providing a tangent, with volume fractions; outputs the effective tangent, the stress and the strain concentration tensors (sum c_i A_i = Isym). Report with the closed forms of the three kernels and their ordering. Report generator: derived values resolve in dependency order, independent of the key order.
…ent producer over phases The composite consumes the phases' produced tangents, fractions and Eshelby tensors and produces the effective tangent and the concentrations; the stress is a linear_stress on the tangent. It reaches into no other node: no material_ref, no eshelby(nu), no isotropisation of the matrix. Self-consistent is a graph cycle closed by one local edge: isotropic_moduli on the composite tangent produces nu of the effective medium, the Eshelby nodes read it with nu_edge = local (from nu_initial on the first pass), and one update() is one relaxed Picard step with "residual" as its error. The matrix is a phase with its own Eshelby node, so its shape is no longer a hard-coded sphere. material_point_evaluator closes the fixed point per host call (residual_property, residual_tolerance, max_passes; the report point names them). isotropic_moduli with a non-positive tolerance projects without the isotropy check, which the effective medium needs.
…ution Spheroidal fibres in an isotropic matrix with the second-order orientation tensor: Mori-Tanaka with the orientation-averaged dilute concentration, or the averaged unidirectional stiffness. Eshelby tensors per direction are cached for the matrix Poisson ratio. Report with aligned, injection-moulded and random states against the unidirectional composite and isotropy.
core/orientation.h: fit_acg solves a_i = R_D(b_j, b_k, b_i) / 3 with det b = 1 by Newton in the principal frame of the orientation tensor (any A, not only diagonal), the aligned case as a single direction, planar cases by an eigenvalue floor; nodes maps the Lebedev rule through B^-1/2; average integrates a function of the direction.
… in the fibre frame Both phases come in as produced properties (tangent, fraction, the fibre's Eshelby tensor along x1); the composite consumes them, forms the dilute concentration once in the fibre frame, rotates onto the quadrature directions with otimesu(R, R) fixed per direction, and produces the tangent and the two concentrations. The stress is a linear_stress on the tangent. No material_ref.
…history
sigma_{n+1} = sigma_n + C : (eps_{n+1} - eps_n) with the tangent read from
another material, for path-dependent tangents. Report: equals the total
form on every path, a closed path returns to zero, exact for any step.
Drivers: the convergence test also scales with |C| |d eps| (|A| |dF|), so
a hypoelastic stress crossing zero under stress control converges.
eps_th = alpha (T - T_ref) I from a scalar temperature source; linear elasticity subtracts an optional eigenstrain: sigma = C : (eps - eps_eig).
dz/dt = (k1 + k2 z^m) (1 - z)^n with Arrhenius rate constants, as a rate law for rk_integrator next to curing_rate (the autocatalytic term alone; nth order is curing_rate with m = 0).
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…ls-and-constants # Conflicts: # tests/CMakeLists.txt
…eshelby-tensors # Conflicts: # tests/CMakeLists.txt
…v-depolarisation # Conflicts: # tests/CMakeLists.txt
…/rule-of-mixture # Conflicts: # tests/CMakeLists.txt
# Conflicts: # include/numsim-materials/report/report_json.h # tests/CMakeLists.txt
residual_source, residual_tolerance and max_passes are driver parameters (material_point's defaults) and keys of the report's "point"; the mean-field tangent report uses them for the self-consistent fixed point.
…averaging # Conflicts: # tests/CMakeLists.txt
…-composite # Conflicts: # tests/CMakeLists.txt
…-elasticity # Conflicts: # include/numsim-materials/umat/deformation_gradient_driver.h # include/numsim-materials/umat/material_point_driver.h # tests/CMakeLists.txt
…genstrain # Conflicts: # tests/CMakeLists.txt
…-rate # Conflicts: # tests/CMakeLists.txt
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Closes #105. Part of the uvwmaterial port (#94); stacked on #135.
Of uvwmaterial's three kinetics (
polymer_curing_functions),autocatalytic_reactionalready exists as a rate law (curing_rate, k z^m (1 − z)^n) and as a backward-Euler material; the nth-order law iscuring_ratewith m = 0 (its derivative is exact there), so no new material for it. What was missing is the Kamal–Sourour combination.materials/kamal_sourour_rate.h(kamal_sourour_rate): dz/dt = (k₁ + k₂ zᵐ)(1 − z)ⁿ with k_i = A_i exp(−E_i/(R T)), temperature from a scalar source in °C likecuring_rate, the state from an integrator; outputsrateandrate_derivative. z is clamped to [0, 1] and the rate vanishes at full cure; the nth-order term starts the reaction from z = 0 without a seed.Tests (
test_kamal_sourour_rate, 8): rate against the formula and the derivative against central differences; A₂ = 0 reproducescuring_ratewith m = 0 exactly for z > 0 (curing_ratereturns zero at z = 0, its lower clamp, so the nth-order law there cannot start without a seed — worth its own small fix); the rate vanishes at z = 1 and is positive at z = 0; integration withrk_integrator(rk4) at 120 °C is monotone and reaches z > 0.99; creation from JSON.No report: the report runner has no time-only path yet (#126).
Review follow-up:
z^misstd::pow(z, m)as is (z⁰ = 1, so the nth-order case keeps k₂ at z = 0 from the first RK stage); only the slope is guarded, and only where it diverges (m < 1 at z = 0) — m = 1 gives k₂ − n k₁ at z = 0. A₁, E₁, A₂, E₂, m, n are rejected when negative. The clamp of z says that it absorbs an integrator stage's overshoot. New tests: the m = 0 and m = 1 identities at z = 0, the rejections.924/924 tests pass (GCC 14, reports on).
JSON input
New material types:
kamal_sourour_rate. Ajson_modeldocument that loads (theFromJsontest of the PR):{"materials": [ {"type": "scalar_stepper", "name": "temperature", "increment": 0.0}, {"type": "scalar_stepper", "name": "z", "increment": 0.0}, {"type": "kamal_sourour_rate", "name": "rate", "integrator_source": "z", "temperature_name": "temperature", "A1": 2e5, "E1": 60000.0, "A2": 1e6, "E2": 50000.0, "m": 0.7, "n": 1.3} ]}dz/dt = (k₁ + k₂ zᵐ)(1 − z)ⁿ with kᵢ = Aᵢ exp(−Eᵢ / (R T));
integrator_sourcethe state producer (the Runge–Kutta integrator of the repo in practice),temperature_namethe temperature history (state); outputsrate,rate_derivative.