Step 1: Choose Bulk Phase Select from examples: Face-Centered Cubic (Al) Body-Centered Cubic (Fe) Diamond Cubic (Si) Hexagonal Close-Packed (Ti) Trigonal (Bi) Tetragonal (FePt) Orthorhombic (TiAl) Or enter MP ID:
Step 2: Structure Size (number of unit cells) Grain Boundary Width: Grain Boundary Length: Grain A Thickness: Grain B Thickness:
Step 3: Grain Boundary Step 3a: Choose a Rotation Axis Select Axis [1, 0, 0] [1, 1, 0] [1, 1, 1] [2, 1, 0] [2, 1, 1] [2, 2, 1] [3, 1, 1] [3, 3, 1] Step 3b: Choose a Sigma (Σ) Value Choose rotation axis first Step 3c: Choose Rotation Angle Choose sigma first Step 3d: Define GB Plane symmetry Factor: Twist Factor: Resultant GB Plane: [0, 0, 0] OR Manual Select:
Step 4: Additional Parameters Choose Vacuum Thickness (Angstroms) Choose Gap Thickness (Angstroms) Minimize (Non-Orthogonal) Structure