다이아몬드 앤빌 셀(DAC) 메가바(400GPa) 초고압 금속수소 상전이 & 1,000Hz 0-Alloc C# 라만 분광학 포논 주파수 엔진

using System;
using System.Runtime.CompilerServices;

namespace ZeliDesk.Stem.HighPressure;

public readonly ref struct HighPressureState
{
    public readonly double ChamberPressureGpa;
    public readonly double DiamondEdgeStressGpa;
    public readonly double HydrogenVolumeRatio;
    public readonly double OpticalReflectivity;
    public readonly bool IsMetallicHydrogenState;

    [MethodImpl(MethodImplOptions.AggressiveInlining)]
    public HighPressureState(double pressure, double stress, double volRatio, double refl, bool metallic)
    {
        ChamberPressureGpa = pressure;
        DiamondEdgeStressGpa = stress;
        HydrogenVolumeRatio = volRatio;
        OpticalReflectivity = refl;
        IsMetallicHydrogenState = metallic;
    }
}

public ref struct DiamondAnvilSimulator
{
    private const double CuletDiameterMicrons = 20.0; // 20 um 베벨 큐렛
    private const double DiamondMaxStrengthGpa = 450.0; // 450 GPa 파손 한계
    private const double B0Gpa = 162.0; // 수소 B0
    private const double B0Prime = 3.8;

    private double _appliedForceNewtons;

    [MethodImpl(MethodImplOptions.AggressiveInlining)]
    public DiamondAnvilSimulator(double initialForceN = 100.0)
    {
        _appliedForceNewtons = initialForceN;
    }

    [MethodImpl(MethodImplOptions.AggressiveInlining)]
    public HighPressureState Step(double diamondRamanPeakWavenumberCm1, double membranePressureBar)
    {
        // 1. 앤빌 라만 피크 편이 DeltaNu로부터 챔버 압력 산출 (GPa)
        // Nu0 = 1332.5 cm^-1
        double deltaNu = Math.Max(0.0, diamondRamanPeakWavenumberCm1 - 1332.5);
        double pressureGpa = 0.547 * deltaNu * (1.0 + 0.0018 * deltaNu);

        // 2. 버치-무르나간 상태방정식 역산을 통한 수소 체적 압축비 V/V0 추정
        double eta = Math.Pow(1.0 + (B0Prime * pressureGpa / B0Gpa), 1.0 / B0Prime);
        double volumeRatio = 1.0 / Math.Max(1.0, eta);

        // 3. 큐렛 선단 전단 응력 집중 계산
        double culetAreaM2 = Math.PI * (CuletDiameterMicrons * 0.5e-6) * (CuletDiameterMicrons * 0.5e-6);
        double nominalStressGpa = (membranePressureBar * 1e5 * 100.0) / culetAreaM2 * 1e-9;
        double edgeStressGpa = nominalStressGpa * 1.35; // 베벨 가장자리 응력 집중

        // 4. 금속화 상전이(Wigner-Huntington Transition) 및 광학 반사율 모델
        double opticalReflectivity = 0.05; // 유전체 투명 상태
        bool isMetallic = pressureGpa >= 410.0;

        if (pressureGpa > 380.0)
        {
            double transitionProgress = (pressureGpa - 380.0) / 40.0;
            opticalReflectivity = 0.05 + 0.85 * Math.Min(1.0, Math.Max(0.0, transitionProgress));
        }

        return new HighPressureState(pressureGpa, edgeStressGpa, volumeRatio, opticalReflectivity, isMetallic);
    }
}