Complete Theory Manual · 2

Material data and constitutive state

Online chapter revision 2026-09-28. Complete download edition 2026-10-03.

MaterialsChapter concept map · not simulation results
INPUTConstituent data
MODELMaterial state
OUTPUTProperty basis

Every downstream prediction depends on the material definition. Separate measured values, fitted model coefficients, estimated properties and illustrative defaults. Record temperature, moisture condition, processing state, units and source with the values rather than treating a material name as a complete specification.

Elastic moduli, Poisson ratios and shear moduli define the stiffness response. Density, heat capacity, conductivity, moisture diffusivity and equilibrium uptake define different physical properties and cannot be inferred from stiffness alone. Orthotropic data must respect reciprocal compliance relationships and a physically admissible stiffness matrix.

Cure and crystallization are internal state variables. Their kinetics, heat release and shrinkage require independent parameter definitions and calibration. A strength allowable does not automatically evolve because the elastic modulus or degree of cure changes. Use only the state dependencies implemented by the selected constitutive branch.

Document the applicable property range and interpolation policy. Extrapolation beyond measured temperatures, moisture levels or strain rates is a separate modeling assumption. Illustrative teaching records should remain labeled throughout the result and report.

2.1 Trusted material data from the source.

06.1 Manuals · read online, preview or download →

Theories / Materials

Prepare traceable engineering records, calibrated thermoset cure kinetics, and semicrystalline thermoplastic crystallization models before the data enters micromechanics, processing, laminate, or structural analyses.

2 theory sections2 polymer-state branches

Theory map

Models, equations, figures, and cross-references
01 / Thermosets

Cure, heat, and shrinkage

Connect kinetic rate laws with exotherm, vitrification, diffusion limits, and chemical shrinkage.

Open cure theory →
02 / Thermoplastics

Crystallization and morphology

Resolve Nakamura–Avrami crystallization, latent heat, and crystallization shrinkage for PEEK and PEKK.

Open crystallization theory →

Complete reference

One continuous sequence

2.2 Thermoset cure kinetics

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05.1.2 / Materials

Define calibrated epoxy cure, heat release, and irreversible process shrinkage at the material/ply level before solving the laminate process history. Expand any equation for its physical meaning, variables, units, model connection, and theory source.

State variable and model routing

Degree of cure α is the reacted fraction of the available thermoset chemistry. R15 bounds α to [0,1], prevents reverse reaction, and evaluates kinetics independently at every transport node. Each ply selects its own polymer family and kinetics model in the process definition. Select thermoset cure for a reacting resin or an inert material for a nonreacting layer.

Eq. 05.1.2-01Arrhenius rate constant
ki(T) = Ai exp[−Ei /(R T)]
Equation detailsExplanation · variables · model connection · reference

Converts each calibrated kinetic prefactor and activation energy into a temperature-dependent reaction-rate constant. Absolute temperature must be used.

Variableskirate constant for reaction branch is⁻¹Aipre-exponential factor for branch is⁻¹Eiactivation energy for branch iJ/molRuniversal gas constant8.314462618 J/(mol·K)Tlocal nodal absolute temperatureK

Model connectionEvaluated from the current thermal iterate before the selected cure law is advanced; it therefore couples cure rate to the transient temperature field.

Theory basisSourour–Kamal cure kinetics

Selectable reaction laws

The model ID chooses one of four rate laws. These laws describe chemistry only after their coefficients have been fit to DSC or equivalent measurements for the actual resin formulation.

Eq. 05.1.2-02Nth-order cure
α̇ = k1(T)(1−α)n
Equation detailsExplanation · variables · model connection · reference

Represents a non-autocatalytic reaction whose rate decreases as the unreacted fraction is consumed.

Variablesαdegree of curedimensionless, 0–1α̇instantaneous cure rates⁻¹k1Arrhenius rate constant from Eq. 05.1.2-01s⁻¹nreaction-order exponentdimensionless

Model connectionThe nth-order cure law. The returned nonnegative rate is passed to the bounded irreversible state update.

Theory basisThermoset kinetic model basis

Eq. 05.1.2-03Kamal–Sourour autocatalytic cure
α̇ = [k1(T)+k2(T)αm](1−α)n
Equation detailsExplanation · variables · model connection · reference

Adds an autocatalytic branch that grows with degree of cure to the nth-order branch, allowing an isothermal rate peak after the reaction begins.

Variablesk1, k2non-autocatalytic and autocatalytic Arrhenius rate constantss⁻¹αdegree of curedimensionless, 0–1mautocatalytic exponentdimensionlessnunreacted-fraction exponentdimensionlessα̇instantaneous cure rates⁻¹

Model connectionThe Kamal–Sourour cure law, also used as the base reaction law before vitrification limitation is applied.

Theory basisSourour–Kamal autocatalytic model

Eq. 05.1.2-04Prout–Tompkins cure
α̇ = k1(T)αm(1−α)n
Equation detailsExplanation · variables · model connection · reference

Uses a single autocatalytic rate constant with reacted- and unreacted-fraction powers. A small positive numerical floor on α prevents a zero-to-a-negative-power singularity.

Variablesk1Arrhenius rate constants⁻¹αdegree of curedimensionless, 0–1m, nautocatalytic and reaction-order exponentsdimensionlessα̇instantaneous cure rates⁻¹

Model connectionThe Prout–Tompkins cure law. It shares the same bounded state update, heat source, and shrinkage mapping as the other cure laws.

Theory basisNASA composite cure-process formulation

Eq. 05.1.2-05Diffusion-limited Kamal multiplier
fd = {1 + exp[sv(α−αv)]}−1,   α̇limited = fd α̇Kamal
Equation detailsExplanation · variables · model connection · reference

Suppresses the chemical Kamal–Sourour rate as cure passes a calibrated vitrification threshold. It is an empirical mobility correction, not an independently predicted glass-transition model.

Variablesfddiffusion or vitrification rate multiplierdimensionless, 0–1svlogistic vitrification slopedimensionlessαvdegree of cure at the logistic midpointdimensionlessα̇Kamalunlimited rate from Eq. 05.1.2-03s⁻¹α̇limitedmobility-limited cure rates⁻¹

Model connectionThe diffusion-limited cure law. The limited rate, rather than the raw chemical rate, advances α and produces reaction heat.

Theory basisCure-process modeling and vitrification context

Irreversible state integration

Eq. 05.1.2-06Bounded exponential cure update
rα = 1−αn,   αn+1 = min[1, max(αn, αn + rα{1−exp(−rnΔt/rα)})]
Equation detailsExplanation · variables · model connection · reference

Advances cure over one transport step without consuming more than the remaining unreacted fraction. The outer bounds enforce irreversibility and α≤1.

Variablesαn, αn+1degree of cure at the old and new process timesdimensionlessrnselected raw or diffusion-limited kinetic rates⁻¹Δttransport time incrementsrαavailable unreacted fraction, 1−αⁿdimensionless

Model connectionApplied independently at every active thermoset node inside each staggered thermal/kinetic iteration. The reported rate is (αⁿ⁺¹−αⁿ)/Δt.

Theory basisNumerical cure-process integration context

Reaction heat and chemical shrinkage

Eq. 05.1.2-07Volumetric cure heat source
qc = ρ Hc α̇
Equation detailsExplanation · variables · model connection · reference

Converts cure progress and mass-specific total heat of reaction into a volumetric source for the one-dimensional heat equation.

Variablesqcvolumetric cure heat generationW/m³ρlocal effective ply densitykg/m³Hctotal heat of cure per unit massJ/kgα̇bounded cure rate over the current steps⁻¹

Model connectionIncluded in the thermal right-hand side only when the cure-exotherm option is enabled and reported separately as cure heat generation.

Theory basisNASA composite cure-process heat balance

Eq. 05.1.2-08Local cure-shrinkage free strain
εck = −sck(α−α0)
Equation detailsExplanation · variables · model connection · reference

Maps the increase in degree of cure into an anisotropic contraction in the ply material axes. Positive calibrated shrinkage magnitudes therefore produce negative free strain.

Variablesεckcure-shrinkage free strain in material direction kstrainsckfull-cure shrinkage magnitude in direction kstrainα0initial degree of curedimensionlessklocal ply direction 1, 2, or 3index

Model connectionStored at each process node, fitted across each ply, transformed to laminate axes, and optionally included in the process force and moment resultants.

Theory basisNASA cure-induced residual-stress study

Calibration boundary. Pre-exponential factors, activation energies, exponents, total reaction heat, vitrification controls, and shrinkage are resin-system data. R15 defaults to an inert row and does not represent a universal epoxy.

Material inputs and outputs

Input familyPurposePrimary output
A1, E1, A2, E2, m, nTemperature-dependent reaction rateCure-rate history
HcTotal heat of cure per unit massCure-heat history
sc1,2,3Full-process local shrinkage magnitudesProcess-shrinkage history
α0, αv, svInitial state and optional mobility limitationDegree-of-cure history

Theory references

  1. Sourour and Kamal, “Differential scanning calorimetry of epoxy cure: isothermal cure kinetics,” Thermochimica Acta 14 (1976) 41–59.
  2. NASA, Composite Cure Process Modeling and Simulations using Finite Element Analysis (2016).
  3. NASA/TM–20205009287, residual stresses induced during matrix cure.

2.3 PEEK/PEKK crystallization pipeline

This section describes the coupled material-state formulation. The optional WB5 PEEK parallel and series history models use a different, one-way calculation without latent-heat or shrinkage feedback; see Crystallization consolidation and interface bonding in the processing chapter.

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05.1.3 / Materials

Represent calibrated semicrystalline thermoplastic evolution with single- or double-branch Nakamura/Avrami-style kinetics, latent heat, and anisotropic crystallization shrinkage. Expand any equation for its physical meaning, variables, units, model connection, and theory source.

This page describes the coupled material-state formulation. The optional WB5 PEEK parallel and series models use a separate one-way history calculation, without latent-heat or shrinkage feedback. See crystallization, consolidation and interface bonding for those models and their implementation limits.

State normalization and temperature window

Select thermoplastic crystallization for a semicrystalline polymer. Crystallinity X is bounded between its initial value and the user-supplied maximum Xmax. Kinetics are active only when the current nodal temperature lies strictly between the calibrated glass-transition and melting temperatures.

Eq. 05.1.3-01Normalized crystallinity
ξ = X/Xmax,   0 ≤ ξ ≤ 1
Equation detailsExplanation · variables · model connection · reference

Expresses current absolute crystallinity as a fraction of the maximum crystallinity available to the selected thermoplastic grade.

Variablesξnormalized crystallinitydimensionless, 0–1Xcurrent absolute crystallinitydimensionless mass or volume fractionXmaxcalibrated maximum crystallinitydimensionless mass or volume fraction

Model connectionThe normalized state is used by both Nakamura branches and the bounded integration rule; the crystallinity history retains the absolute crystallinity X.

Theory basisNakamura nonisothermal crystallization

Eq. 05.1.3-02Temperature and undercooling factor
Kj(T) = K0j exp[−Exj/(R T)] [(Tm−T)/(Tm−Tg)]p
Equation detailsExplanation · variables · model connection · reference

Combines Arrhenius temperature dependence with a calibrated undercooling function that vanishes at the melting temperature and is evaluated only inside the Tg–Tm process window.

VariablesKjcrystallization rate coefficient for branch js⁻¹K0jbranch pre-exponential coefficients⁻¹Exjbranch activation energyJ/molTg, Tmglass-transition and melting temperaturesKpundercooling exponentdimensionlessR, Tgas constant and local absolute temperatureJ/(mol·K), K

Model connectionEvaluated at every active thermoplastic transport node using the current thermal iterate. Outside Tg<T<Tm, R15 sets the crystallization rate to zero.

Theory basisPEEK dual-mechanism crystallization model

Nakamura/Avrami evolution

Eq. 05.1.3-03Single-branch normalized crystallization rate
ξ̇j = njKj(T)(1−ξ)[−ln(1−ξ)](nj−1)/nj
Equation detailsExplanation · variables · model connection · reference

Differentiates the Nakamura form of Avrami crystallization to obtain an instantaneous nonisothermal rate in the normalized state. Numerical floors protect the logarithm near ξ=0 and ξ=1.

Variablesξ̇jnormalized crystallization rate of branch js⁻¹njAvrami exponent for branch jdimensionlessKj(T)temperature-dependent branch coefficients⁻¹ξnormalized crystallinitydimensionless

Model connectionThe single-branch crystallization law uses its calibrated rate directly. The rate is then advanced using the irreversible bounded update.

Theory basisNakamura rate formulation

Eq. 05.1.3-04Double-branch crystallization rate
ξ̇ = w ξ̇1 + (1−w) ξ̇2
Equation detailsExplanation · variables · model connection · reference

Blends two independently calibrated Nakamura branches to represent two-stage crystallization with one bounded weighting factor.

Variablesξ̇combined normalized crystallization rates⁻¹ξ̇1, ξ̇2normalized rates of branches 1 and 2s⁻¹wbranch-1 weightdimensionless, 0–1

Model connectionThe dual-branch crystallization law. The same combined rate controls crystallinity growth, latent heat release, and the subsequent shrinkage state.

Theory basisVelisaris–Seferis dual-mechanism PEEK model

Eq. 05.1.3-05Bounded irreversible crystallinity update
rξ = 1−ξnξn+1 = min[1, max(ξn, ξn + rξ{1−exp(−ξ̇nΔt/rξ)})],   Xn+1 = Xmaxξn+1
Equation detailsExplanation · variables · model connection · reference

Integrates the normalized rate over the process step without consuming more than the remaining crystallizable fraction, then maps the state back to absolute crystallinity.

Variablesξn, ξn+1old and new normalized crystallinitydimensionlessrξremaining crystallizable fraction, 1−ξⁿdimensionlessξ̇nselected single- or double-branch rates⁻¹Δttransport time incrementsXn+1new absolute crystallinitydimensionless fraction

Model connectionApplied independently at every active thermoplastic node. The crystallization-rate history reports (Xⁿ⁺¹−Xⁿ)/Δt rather than the normalized branch rate.

Theory basisNonisothermal Nakamura state evolution

Latent heat and crystallization shrinkage

Eq. 05.1.3-06Crystallization heat source
qx = ρ Hx Ẋ
Equation detailsExplanation · variables · model connection · reference

Converts absolute crystallinity growth and the calibrated heat of crystallization into a volumetric heat source.

Variablesqxvolumetric crystallization heat generationW/m³ρlocal effective ply densitykg/m³Hxheat of crystallization per unit massJ/kgẊabsolute crystallinity rates⁻¹

Model connectionIncluded in the heat equation only when the crystallization-exotherm option is enabled and reported as crystallization heat generation.

Theory basisPEEK crystallization calorimetry basis

Eq. 05.1.3-07Local crystallization-shrinkage free strain
εxk = −sxk(X−X0)/Xmax
Equation detailsExplanation · variables · model connection · reference

Maps crystallinity gained after the initial state into an anisotropic contraction in each ply material direction.

Variablesεxkcrystallization free strain in local direction kstrainsxkfull-crystallization shrinkage magnitudestrainX0initial absolute crystallinitydimensionless fractionXmaxmaximum absolute crystallinitydimensionless fractionklocal ply direction 1, 2, or 3index

Model connectionStored in the process-shrinkage history, fitted through each ply, and optionally added to the laminate process resultants and local failure-stress recovery.

Theory basisProcess-shrinkage residual-stress framework

Material-grade calibration is required. PEEK and PEKK grade, molecular architecture, cooling history, prior melt state, reinforcement, and measurement method change the fitted kinetics. The pipeline is a model family, not a generic property card.

Required validation data

  • DSC-derived crystallization rate and heat over relevant cooling/heating histories.
  • Tg, Tm, and maximum crystallinity for the selected grade.
  • Dilatometry or dimensional data for local crystallization shrinkage.
  • Verification against nonisothermal process cycles before residual-stress use.

Theory references

  1. Nakamura et al., “Some aspects of nonisothermal crystallization of polymers. I,” Journal of Applied Polymer Science 16 (1972) 1077–1091.
  2. Velisaris and Seferis, “Crystallization kinetics of polyetheretherketone (PEEK) matrices,” Polymer Engineering & Science 26 (1986) 1574–1581.
  3. NASA composite process modeling reference for coupled heat generation, shrinkage, and residual response.

2.4 AI Import

Theories / 05.1.1 AI Import

Research with ChatGPT. Review sources, units and conditions in Workbench before creating new material records.

Read the step-by-step material import guide ↗

Open Material → Find / Import with AI in Workbench to copy a research prompt, load research JSON, attach local datasheets for comparison, and selectively import reviewed properties. Existing records are not overwritten.

Web search and automatic PDF extraction are not connected inside CDS in this version. Unknown values remain absent; estimates require explicit approval. Save the resulting workspace as CDS_DB and retain original source files separately.

Chapter review

Document the applicable property range and interpolation policy. Extrapolation beyond measured temperatures, moisture levels or strain rates is a separate modeling assumption. Illustrative teaching records should remain labeled throughout the result and report.

Current Workbench model references

These model-specific guides describe the documented Workbench controls. Read their calibration requirements and coupling limits; release notes distinguish announced releases from development previews.

References and source sections

References are retained with the formulations they support. Software instructions describe implementation scope; a cited source does not establish independent validation of a CDS calculation.

  1. Sourour and Kamal, “Differential scanning calorimetry of epoxy cure: isothermal cure kinetics,” Thermochimica Acta 14 (1976) 41–59.
  2. NASA, Composite Cure Process Modeling and Simulations using Finite Element Analysis (2016).
  3. NASA/TM–20205009287, residual stresses induced during matrix cure.
  4. Nakamura et al., “Some aspects of nonisothermal crystallization of polymers. I,” Journal of Applied Polymer Science 16 (1972) 1077–1091.
  5. Velisaris and Seferis, “Crystallization kinetics of polyetheretherketone (PEEK) matrices,” Polymer Engineering & Science 26 (1986) 1574–1581.

Detailed online sources