Getting Started with materforge

This tutorial will guide you through the basics of using materforge to model material properties for simulations.

Prerequisites

Before starting, ensure you have:

  • Python 3.10 or newer

  • Basic knowledge of material properties

  • Basic familiarity with Python

Installation

Install materforge using pip:

pip install "git+https://i10git.cs.fau.de/rahil.doshi/materforge.git"

For development, clone the repository and install in development mode:

git clone https://i10git.cs.fau.de/rahil.doshi/materforge.git
cd materforge
pip install -e .

Basic Concepts

MaterForge organizes material data around these key concepts:

  1. Materials: Materials with variable-dependent properties

  2. Property Types: Six different ways to define material properties

  3. Symbolic Processing: SymPy-based symbolic mathematics for property relationships

  4. Dependencies: Automatic handling of variable-dependent evaluations

Your First Material

Let’s create a simple steel alloy definition:

  1. Create a file named simple_steel.yaml:

name: SimpleSteel

composition:
    Fe: 0.98
    C: 0.02

solidus_temperature: 1450
liquidus_temperature: 1520
initial_boiling_temperature: 3000
final_boiling_temperature: 3100

properties:
    density:
        dependency: [300, 800, 1300, 1800]
        value: [7850, 7800, 7750, 7700]
        bounds: [constant, constant]

    heat_conductivity:
        dependency: [300, 800, 1300, 1800]
        value: [18.5, 25, 32, 36.5]
        bounds: [constant, constant]

    heat_capacity:
        dependency: [300, 800, 1300, 1800]
        value: [450, 500, 550, 600]
        bounds: [constant, constant]

    thermal_diffusivity:
        dependency: (300, 3000, 5.0)
        equation: heat_conductivity / (density * heat_capacity)
        bounds: [extrapolate, extrapolate]

  1. Load the material in Python:

import sympy as sp
from materforge.parsing.api import create_material

# Create symbolic temperature variable
T = sp.Symbol('T')

# Load the material definition
material = create_material("simple_steel.yaml", T)

# Print basic information
print(f"Material: {material.name}")
print(f"Composition: {material.composition}")
print(f"Temperature range: {material.solidus_temperature}K - {material.liquidus_temperature}K")

# Evaluate properties at specific temperatures
temperature = 500 # Kelvin
density = material.density.evalf(T, temperature)
conductivity = material.heat_conductivity.evalf(T, temperature)
heat_capacity = material.heat_capacity.evalf(T, temperature)
diffusivity = material.thermal_diffusivity.evalf(T, temperature)

print(f"At {temperature}K:")
print(f" Density: {density:.2f} kg/m³")
print(f" Thermal Conductivity: {conductivity:.2f} W/(m·K)")
print(f" Heat Capacity: {heat_capacity:.2f} J/(kg·K)")
print(f" Thermal Diffusivity: {diffusivity:.2e} m²/s")

Next Steps

Now that you’ve created your first material, you can: