delta-theory 6.9.0__py3-none-any.whl

core/materials.py

@@ -0,0 +1,688 @@
+#!/usr/bin/env python3
+"""
+================================================================================
+materials.py - 統合材料データベース
+================================================================================
+
+δ理論で使用する全材料パラメータを一元管理
+
+統合元:
+  - materials.py (MaterialGPU)
+  - unified_yield_fatigue_v6_9.py (Material + MATERIALS)
+  - dbt_unified.py (Material + MATERIAL_FE)
+  - delta_fatigue_app.py (MATERIAL_DB)
+
+Author: 環 & ご主人さま (飯泉真道)
+Date: 2026-02-02
+================================================================================
+"""
+
+from __future__ import annotations
+
+from dataclasses import dataclass, field
+from typing import ClassVar, Dict, List, Literal, Optional
+import numpy as np
+
+
+# ==============================================================================
+# 物理定数
+# ==============================================================================
+eV_to_J: float = 1.602176634e-19   # 1 eV in Joule
+k_B: float = 1.380649e-23          # Boltzmann constant [J/K]
+PI: float = np.pi
+
+
+# ==============================================================================
+# 構造プリセット（BCC/FCC/HCP）
+# ==============================================================================
+@dataclass(frozen=True)
+class StructurePreset:
+    """結晶構造に依存するプリセット値"""
+    name: str
+    Z_bulk: int              # バルク配位数
+    alpha0: float            # 幾何係数 (δ理論)
+    M_taylor: float          # Taylor因子
+    r_th: float              # 疲労限度閾値
+    n_cl: float              # Basquin指数
+    desc: str                # 説明
+
+
+STRUCTURE_PRESETS: Dict[str, StructurePreset] = {
+    "BCC": StructurePreset(
+        name="BCC",
+        Z_bulk=8,
+        alpha0=0.289,
+        M_taylor=3.0,
+        r_th=0.65,
+        n_cl=10.0,
+        desc="Body-Centered Cubic - 明確な疲労限度",
+    ),
+    "FCC": StructurePreset(
+        name="FCC",
+        Z_bulk=12,
+        alpha0=0.250,
+        M_taylor=3.06,
+        r_th=0.02,
+        n_cl=7.0,
+        desc="Face-Centered Cubic - 疲労限度なし",
+    ),
+    "HCP": StructurePreset(
+        name="HCP",
+        Z_bulk=12,
+        alpha0=0.350,
+        M_taylor=4.0,
+        r_th=0.20,
+        n_cl=9.0,
+        desc="Hexagonal Close-Packed - 中間的挙動",
+    ),
+}
+
+
+# ==============================================================================
+# 統合材料データクラス
+# ==============================================================================
+@dataclass
+class Material:
+    """
+    統合材料データベース
+    
+    全てのδ理論モジュールで使用する材料パラメータを一元管理
+    
+    カテゴリ:
+      [基本] 結晶構造、格子定数、弾性定数、熱物性
+      [δ理論] Lindemann閾値、結合エネルギー、d電子方向性
+      [τ/σ] せん断/引張比、双晶因子、圧縮/引張比
+      [粒界] 分離仕事、偏析エネルギー (DBT用)
+      [疲労] 熱軟化、Born崩壊、A_int (疲労用)
+      [表示] プロット色
+    """
+    
+    # ==========================================================================
+    # [必須] デフォルト値なし（先に定義）
+    # ==========================================================================
+    name: str                           # 材料名 (Fe, Cu, Al, ...)
+    structure: Literal["BCC", "FCC", "HCP"]  # 結晶構造
+    a: float                            # 格子定数 @ 300K [m]
+    T_m: float                          # 融点 [K]
+    E: float                            # ヤング率 [Pa]
+    nu: float                           # ポアソン比
+    rho: float                          # 密度 [kg/m³]
+    M_amu: float                        # 原子質量 [amu]
+    delta_L: float                      # Lindemann閾値
+    E_bond_eV: float                    # 結合エネルギー [eV]
+    f_d: float                          # d電子方向性係数
+    
+    # ==========================================================================
+    # [オプション] デフォルト値あり
+    # ==========================================================================
+    # 熱物性
+    alpha_thermal: float = 1.5e-5       # 線膨張係数 [1/K]
+    
+    # τ/σ (v6.9用)
+    c_a: float = 1.633                  # HCP c/a比 (FCC/BCCは使わない)
+    T_twin: float = 1.0                 # 双晶因子 (引張)
+    R_comp: float = 1.0                 # 圧縮/引張 比 (σ_c/σ_t)
+    A_texture: float = 1.0              # 集合組織係数
+    
+    # 粒界 (DBT用)
+    W_sep0: float = 2.0                 # 基準分離仕事 [J/m²]
+    delta_sep: float = 0.2e-9           # 分離変位 [m]
+    E_seg_eV: float = 0.45              # 偏析エネルギー [eV] (Fe-P系デフォルト)
+    
+    # 疲労
+    lambda_base: float = 25.0           # 熱軟化パラメータ
+    kappa: float = 1.0                  # 非線形熱軟化係数
+    fG: float = 0.10                    # Born崩壊係数 (融点での G/G₀)
+    A_int: float = 1.0                  # 内部スケール (Fe=1.0基準)
+    
+    # 表示
+    color: str = "#333333"              # プロット色
+    
+    # ==========================================================================
+    # 計算プロパティ
+    # ==========================================================================
+    
+    @property
+    def preset(self) -> StructurePreset:
+        """構造プリセットを取得"""
+        return STRUCTURE_PRESETS[self.structure]
+    
+    @property
+    def Z_bulk(self) -> int:
+        """バルク配位数"""
+        return self.preset.Z_bulk
+    
+    @property
+    def alpha0(self) -> float:
+        """幾何係数"""
+        return self.preset.alpha0
+    
+    @property
+    def M_taylor(self) -> float:
+        """Taylor因子"""
+        return self.preset.M_taylor
+    
+    @property
+    def r_th(self) -> float:
+        """疲労限度閾値"""
+        return self.preset.r_th
+    
+    @property
+    def n_cl(self) -> float:
+        """Basquin指数"""
+        return self.preset.n_cl
+    
+    @property
+    def G(self) -> float:
+        """剛性率 [Pa]"""
+        return self.E / (2 * (1 + self.nu))
+    
+    @property
+    def b(self) -> float:
+        """バーガースベクトル [m]"""
+        if self.structure == "BCC":
+            return self.a * np.sqrt(3) / 2
+        elif self.structure == "FCC":
+            return self.a / np.sqrt(2)
+        else:  # HCP
+            return self.a
+    
+    @property
+    def V_act(self) -> float:
+        """活性化体積 [m³]"""
+        return self.b ** 3
+    
+    @property
+    def E_eff(self) -> float:
+        """有効結合エネルギー [J]"""
+        return self.E_bond_eV * eV_to_J * self.alpha0 * self.f_d
+    
+    # ==========================================================================
+    # 表示
+    # ==========================================================================
+    
+    def __str__(self) -> str:
+        return f"Material({self.name}, {self.structure}, T_m={self.T_m}K)"
+    
+    def summary(self) -> str:
+        """詳細サマリー"""
+        return f"""
+{'='*60}
+Material: {self.name} ({self.structure})
+{'='*60}
+  [基本]
+    a          = {self.a*1e10:.3f} Å
+    T_m        = {self.T_m:.0f} K
+    E          = {self.E/1e9:.0f} GPa
+    G          = {self.G/1e9:.1f} GPa
+    ν          = {self.nu}
+    ρ          = {self.rho} kg/m³
+  
+  [δ理論]
+    δ_L        = {self.delta_L}
+    E_bond     = {self.E_bond_eV} eV
+    f_d        = {self.f_d}
+    α₀         = {self.alpha0} (preset)
+    b          = {self.b*1e10:.3f} Å
+  
+  [τ/σ]
+    T_twin     = {self.T_twin}
+    R_comp     = {self.R_comp}
+    A_texture  = {self.A_texture}
+  
+  [疲労]
+    r_th       = {self.r_th} (preset)
+    n_cl       = {self.n_cl} (preset)
+    A_int      = {self.A_int}
+    λ_base     = {self.lambda_base}
+    fG         = {self.fG}
+{'='*60}
+"""
+
+
+# ==============================================================================
+# 材料データベース
+# ==============================================================================
+
+# --------------------------------------------------------------------------
+# BCC 金属
+# --------------------------------------------------------------------------
+
+Fe = Material(
+    name="Fe",
+    structure="BCC",
+    a=2.92e-10,
+    T_m=1811,
+    alpha_thermal=1.50e-5,
+    E=211e9,
+    nu=0.29,
+    rho=7870,
+    M_amu=55.845,
+    # δ理論
+    delta_L=0.18,
+    E_bond_eV=4.28,
+    f_d=1.5,
+    # τ/σ
+    T_twin=1.0,
+    R_comp=1.0,
+    # 粒界
+    W_sep0=2.0,
+    delta_sep=0.2e-9,
+    E_seg_eV=0.45,
+    # 疲労
+    lambda_base=49.2,
+    kappa=0.573,
+    fG=0.027,
+    A_int=1.0,
+    # 表示
+    color="#1f77b4",
+)
+
+W = Material(
+    name="W",
+    structure="BCC",
+    a=3.16e-10,
+    T_m=3695,
+    alpha_thermal=4.51e-6,
+    E=411e9,
+    nu=0.28,
+    rho=19300,
+    M_amu=183.84,
+    # δ理論
+    delta_L=0.16,
+    E_bond_eV=8.90,
+    f_d=4.7,
+    # τ/σ
+    T_twin=1.0,
+    R_comp=1.0,
+    # 疲労
+    lambda_base=10.9,
+    kappa=2.759,
+    fG=0.021,
+    A_int=0.85,
+    # 表示
+    color="#17becf",
+)
+
+# --------------------------------------------------------------------------
+# FCC 金属
+# --------------------------------------------------------------------------
+
+Cu = Material(
+    name="Cu",
+    structure="FCC",
+    a=3.61e-10,
+    T_m=1357,
+    alpha_thermal=1.70e-5,
+    E=130e9,
+    nu=0.34,
+    rho=8960,
+    M_amu=63.546,
+    # δ理論
+    delta_L=0.10,
+    E_bond_eV=3.49,
+    f_d=2.0,
+    # τ/σ
+    T_twin=1.0,
+    R_comp=1.0,
+    # 疲労
+    lambda_base=26.3,
+    kappa=1.713,
+    fG=0.101,
+    A_int=1.41,
+    # 表示
+    color="#d62728",
+)
+
+Al = Material(
+    name="Al",
+    structure="FCC",
+    a=4.05e-10,
+    T_m=933,
+    alpha_thermal=2.30e-5,
+    E=70e9,
+    nu=0.35,
+    rho=2700,
+    M_amu=26.982,
+    # δ理論
+    delta_L=0.10,
+    E_bond_eV=3.39,
+    f_d=1.6,
+    # τ/σ
+    T_twin=1.0,
+    R_comp=1.0,
+    # 疲労
+    lambda_base=27.3,
+    kappa=4.180,
+    fG=0.101,
+    A_int=0.71,
+    # 表示
+    color="#2ca02c",
+)
+
+Ni = Material(
+    name="Ni",
+    structure="FCC",
+    a=3.52e-10,
+    T_m=1728,
+    alpha_thermal=1.30e-5,
+    E=200e9,
+    nu=0.31,
+    rho=8900,
+    M_amu=58.693,
+    # δ理論
+    delta_L=0.11,
+    E_bond_eV=4.44,
+    f_d=2.6,
+    # τ/σ
+    T_twin=1.0,
+    R_comp=1.0,
+    # 疲労
+    lambda_base=22.6,
+    kappa=0.279,
+    fG=0.092,
+    A_int=1.37,
+    # 表示
+    color="#ff7f0e",
+)
+
+Au = Material(
+    name="Au",
+    structure="FCC",
+    a=4.08e-10,
+    T_m=1337,
+    alpha_thermal=1.42e-5,
+    E=79e9,
+    nu=0.44,
+    rho=19300,
+    M_amu=196.967,
+    # δ理論
+    delta_L=0.10,
+    E_bond_eV=3.81,
+    f_d=1.1,
+    # τ/σ
+    T_twin=1.0,
+    R_comp=1.0,
+    # 疲労
+    lambda_base=25.0,
+    kappa=1.5,
+    fG=0.101,
+    A_int=1.0,
+    # 表示
+    color="#e377c2",
+)
+
+Ag = Material(
+    name="Ag",
+    structure="FCC",
+    a=4.09e-10,
+    T_m=1235,
+    alpha_thermal=1.89e-5,
+    E=83e9,
+    nu=0.37,
+    rho=10490,
+    M_amu=107.868,
+    # δ理論
+    delta_L=0.10,
+    E_bond_eV=2.95,
+    f_d=2.0,
+    # τ/σ
+    T_twin=1.0,
+    R_comp=1.0,
+    # 疲労
+    lambda_base=24.0,
+    kappa=1.8,
+    fG=0.101,
+    A_int=1.0,
+    # 表示
+    color="#bcbd22",
+)
+
+# --------------------------------------------------------------------------
+# HCP 金属
+# --------------------------------------------------------------------------
+
+Ti = Material(
+    name="Ti",
+    structure="HCP",
+    a=2.95e-10,
+    T_m=1941,
+    alpha_thermal=8.60e-6,
+    E=116e9,
+    nu=0.32,
+    rho=4500,
+    M_amu=47.867,
+    # δ理論
+    delta_L=0.10,
+    E_bond_eV=4.85,
+    f_d=5.7,
+    # τ/σ
+    c_a=1.587,
+    T_twin=1.0,
+    R_comp=1.0,
+    # 疲労
+    lambda_base=43.1,
+    kappa=0.771,
+    fG=0.101,
+    A_int=1.10,
+    # 表示
+    color="#9467bd",
+)
+
+Mg = Material(
+    name="Mg",
+    structure="HCP",
+    a=3.21e-10,
+    T_m=923,
+    alpha_thermal=2.70e-5,
+    E=45e9,
+    nu=0.29,
+    rho=1740,
+    M_amu=24.305,
+    # δ理論
+    delta_L=0.117,
+    E_bond_eV=1.51,
+    f_d=8.2,
+    # τ/σ
+    c_a=1.624,
+    T_twin=0.6,   # 双晶活性
+    R_comp=0.6,   # 圧縮異方性
+    # 疲労
+    lambda_base=7.5,
+    kappa=37.568,
+    fG=0.082,
+    A_int=0.60,
+    # 表示
+    color="#8c564b",
+)
+
+Zn = Material(
+    name="Zn",
+    structure="HCP",
+    a=2.66e-10,
+    T_m=693,
+    alpha_thermal=3.02e-5,
+    E=108e9,
+    nu=0.25,
+    rho=7140,
+    M_amu=65.38,
+    # δ理論
+    delta_L=0.12,
+    E_bond_eV=1.35,
+    f_d=2.0,
+    # τ/σ
+    c_a=1.856,
+    T_twin=0.9,
+    R_comp=1.2,
+    # 疲労
+    lambda_base=15.0,
+    kappa=5.0,
+    fG=0.075,
+    A_int=0.75,
+    # 表示
+    color="#7f7f7f",
+)
+
+
+# ==============================================================================
+# 材料データベース辞書
+# ==============================================================================
+
+MATERIALS: Dict[str, Material] = {
+    # BCC
+    "Fe": Fe, "Iron": Fe, "SECD": Fe,
+    "W": W, "Tungsten": W,
+    # FCC
+    "Cu": Cu, "Copper": Cu, "FCC_Cu": Cu,
+    "Al": Al, "Aluminum": Al,
+    "Ni": Ni, "Nickel": Ni,
+    "Au": Au, "Gold": Au,
+    "Ag": Ag, "Silver": Ag,
+    # HCP
+    "Ti": Ti, "Titanium": Ti,
+    "Mg": Mg, "Magnesium": Mg,
+    "Zn": Zn, "Zinc": Zn,
+}
+
+
+def get_material(name: str) -> Material:
+    """名前から材料を取得"""
+    if name not in MATERIALS:
+        available = list_materials()
+        raise ValueError(f"Unknown material: {name}. Available: {available}")
+    return MATERIALS[name]
+
+
+def list_materials() -> List[str]:
+    """主要材料一覧"""
+    return ["Fe", "W", "Cu", "Al", "Ni", "Au", "Ag", "Ti", "Mg", "Zn"]
+
+
+def list_by_structure(structure: str) -> List[str]:
+    """構造別材料一覧"""
+    return [name for name in list_materials() 
+            if MATERIALS[name].structure == structure]
+
+
+# ==============================================================================
+# 後方互換: MaterialGPU クラス (既存コードとの互換用)
+# ==============================================================================
+
+class MaterialGPU:
+    """
+    後方互換用ラッパー
+    
+    既存の materials.py を使用しているコードのために、
+    同じインターフェースを提供
+    """
+    
+    @classmethod
+    def Fe(cls) -> Material:
+        return Fe
+    
+    @classmethod
+    def W(cls) -> Material:
+        return W
+    
+    @classmethod
+    def Cu(cls) -> Material:
+        return Cu
+    
+    @classmethod
+    def Al(cls) -> Material:
+        return Al
+    
+    @classmethod
+    def Ni(cls) -> Material:
+        return Ni
+    
+    @classmethod
+    def Au(cls) -> Material:
+        return Au
+    
+    @classmethod
+    def Ag(cls) -> Material:
+        return Ag
+    
+    @classmethod
+    def Ti(cls) -> Material:
+        return Ti
+    
+    @classmethod
+    def Mg(cls) -> Material:
+        return Mg
+    
+    @classmethod
+    def Zn(cls) -> Material:
+        return Zn
+    
+    # エイリアス
+    @classmethod
+    def SECD(cls) -> Material:
+        return Fe
+    
+    @classmethod
+    def Iron(cls) -> Material:
+        return Fe
+    
+    @classmethod
+    def Copper(cls) -> Material:
+        return Cu
+    
+    @classmethod
+    def Aluminum(cls) -> Material:
+        return Al
+    
+    @classmethod
+    def FCC_Cu(cls) -> Material:
+        return Cu
+    
+    @classmethod
+    def list_materials(cls) -> List[str]:
+        return list_materials()
+    
+    @classmethod
+    def get(cls, name: str) -> Material:
+        return get_material(name)
+
+
+# ==============================================================================
+# テスト
+# ==============================================================================
+
+if __name__ == "__main__":
+    print("=" * 60)
+    print("統合材料データベース テスト")
+    print("=" * 60)
+    
+    print("\n[利用可能な材料]")
+    print(f"  全体: {list_materials()}")
+    print(f"  BCC:  {list_by_structure('BCC')}")
+    print(f"  FCC:  {list_by_structure('FCC')}")
+    print(f"  HCP:  {list_by_structure('HCP')}")
+    
+    print("\n[構造プリセット]")
+    for name, preset in STRUCTURE_PRESETS.items():
+        print(f"  {name}: r_th={preset.r_th}, n_cl={preset.n_cl}, α₀={preset.alpha0}")
+    
+    print("\n[材料サマリー: Fe]")
+    print(Fe.summary())
+    
+    print("\n[材料サマリー: Cu]")
+    print(Cu.summary())
+    
+    print("\n[材料サマリー: Mg]")
+    print(Mg.summary())
+    
+    print("\n[計算プロパティ確認]")
+    for name in ["Fe", "Cu", "Ti"]:
+        mat = get_material(name)
+        print(f"  {name}: b={mat.b*1e10:.3f}Å, G={mat.G/1e9:.1f}GPa, "
+              f"V_act={mat.V_act*1e30:.3f}ų")
+    
+    print("\n[後方互換テスト]")
+    mat_gpu = MaterialGPU.get("Fe")
+    print(f"  MaterialGPU.get('Fe'): {mat_gpu}")
+    print(f"  MaterialGPU.Fe(): {MaterialGPU.Fe()}")
+    
+    print("\n✅ テスト完了!")