materia

Chemical composition to physical material properties, from first principles.

What it does

Define materials by their chemical structure — atoms, bonds, crystal lattice, polymer chains — and get all physical properties derived automatically from first principles.

use materia::prelude::*;

// Define iron as a BCC crystal
let iron = compile(&Substance::Crystalline(Crystal::iron()));

assert_eq!(iron.phase.state, PhaseState::Solid);
println!("Density: {:.0} kg/m³", iron.structural.density);     // ~7528
println!("Melting: {:.0} °C", iron.thermal.melting_point.unwrap()); // 1538
println!("Conductivity: {:.1} W/(m·K)", iron.thermal.thermal_conductivity); // ~75

No hardcoded material databases. No magic numbers. Every property is computed from the atomic structure using established physics models.

Quick start

[dependencies]
materia = "0.1"

From molecules

use materia::prelude::*;

let water = compile(&Substance::Molecular(Molecule::water()));
// Liquid at room temp, density ~1000, melting ~0°C, IOR 1.33

From crystals

let steel = compile(&Substance::Crystalline(Crystal::steel(0.008))); // 0.8% carbon
// Harder than pure iron — carbon solute strengthening

From polymers

let wood = compile_as(
    &Substance::Polymer(PolymerChain {
        name: "cellulose_lignin".into(),
        monomer: Molecule::water(), // simplified
        chain_length: 5000,
        cross_link_density: 0.3,
        branching: 0.1,
    }),
    "wood",
    PhaseState::Solid,
);

Preset world materials

use materia::presets;

let stone = presets::stone();     // basalt composition
let sand  = presets::sand();      // quartz, granular form
let dirt  = presets::dirt();      // soil mineral + organic mix
let grass = presets::grass();     // cellulose polymer
let water = presets::water();     // H2O, liquid
let lava  = presets::lava();      // molten basalt, glows orange
let gold  = presets::gold();      // FCC Au crystal

20 presets included: stone, granite, sand, clay, dirt, gravel, grass, wood, leaf, water, ice, snow, iron, steel, copper, gold, air, steam, smoke, lava.

Chemical reactions

let reaction = Reaction::combustion_methane(); // CH4 + 2O2 → CO2 + 2H2O
println!("Energy: {:.0} kJ/mol", reaction.energy()); // exothermic
assert!(reaction.is_exothermic());

// Compile to a runtime interaction rule
let rule = reaction.to_interaction_rule(&reactant_ids, &product_ids);

13 reactions included: methane/hydrogen/carbon/sugar combustion, iron/copper/aluminum oxidation, water electrolysis, calcination, iron/copper smelting, magnesite decomposition, fermentation.

What it computes

Every field of MaterialDef is derived from the chemical structure:

The 118 elements

All elements from hydrogen to oganesson, each with:

• Atomic mass (IUPAC 2021)
• Atomic radius (metallic/covalent, CRC Handbook)
• Electronegativity (Pauling scale)
• Cohesive energy (Kittel)
• Melting and boiling points (CRC Handbook)
• Electrical resistivity (15 common metals)
• Characteristic color

Substance types

Phase-aware compilation

The same substance compiles differently depending on physical form:

let water  = compile_as(&water_substance, "water", PhaseState::Liquid);
let ice    = compile_as(&water_substance, "ice",   PhaseState::Solid);
let steam  = compile_as(&water_substance, "steam", PhaseState::Gas);
let snow   = compile_as(&water_substance, "snow",  PhaseState::Granular);

Each form gets adjusted density, viscosity, optical properties, etc.

Physics references

All estimation models cite their sources:

• Dulong-Petit specific heat: Kittel, Introduction to Solid State Physics, Ch. 5
• Wiedemann-Franz conductivity: Kittel, Ch. 6
• Lindemann criterion melting point: Lindemann (1910)
• Hagen-Rubens emissivity: Modest, Radiative Heat Transfer, Ch. 3
• Lorentz-Lorenz refractive index: Born & Wolf, Principles of Optics, Ch. 2
• Peierls-Nabarro yield strength: Hull & Bacon, Dislocations, Ch. 4
• Arrhenius activation energy: Atkins, Physical Chemistry
• Planck's law blackbody emission: Planck (1901)

No dependencies

Zero external dependencies. Pure Rust. No std features required beyond default.

License

Licensed under either of:

• Apache License, Version 2.0 (LICENSE-APACHE)
• MIT License (LICENSE-MIT)

at your option.