lsOxidationPresets.hpp

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#pragma once
 
#include <lsOxidationModel.hpp>
 
namespace viennals {

struct OxidationPresets {
  static OxidationParameters wet1000CDealGrove100() {
    OxidationParameters params;
    params.diffusionCoefficient = 0.157; // µm²/hr, B/2 = D_eff
    params.reactionRate = 0.74;          // µm/hr, B/A = k_s
    params.transferCoefficient = 100.;   // large → surface conc. ≈ C*
    params.equilibriumConcentration = 1.;
    params.oxidantMoleculeDensity = 1.;
    params.expansionCoefficient = 2.27;         // SiO2/Si volume ratio
    params.temperature = 1273.15;               // 1000 °C in K
    params.reactionActivationVolume = 1.76e-35; // m³, stress activation for k_s
    params.diffusionActivationVolume = 0.;
    return params;
  }

  static OxidationDeformationParameters oxideMechanics1000C(double timeStep) {
    OxidationDeformationParameters params;
    params.viscosity = 1.e10;    // Pa·hr, effective oxide viscosity
    params.bulkModulus = 7.5e8;  // Pa
    params.shearModulus = 3.e10; // Pa
    params.stressTimeStep = timeStep;
    params.mechanicsIterations = 300;
    params.mechanicsTolerance = 5.e-3;
    params.pressureIterations = 2000;
    params.stokesIterations = 1000;
    params.pressureTolerance = 1.e-3;
    params.stokesTolerance = 1.e-3;
    params.tolerance = 1.e-7;
    return params;
  }

  static OxidationMaskParameters siliconNitrideMask1000C() {
    OxidationMaskParameters params;
    params.temperature = 1273.15;
    params.referenceTemperature = 1273.15;
    params.referenceViscosity = 5.e11;     // Pa·hr at 1000 °C
    params.creepActivationEnergy = 3.86e5; // J/mol ≈ 4 eV (Senez 1994)
    params.poissonRatio = 0.27;
    params.relaxation = 0.9;
    params.tolerance = 5.e-6;
    return params;
  }
};
 
} // namespace viennals