How do I design battery materials with MatCraft?

Question

Accepted Answer

MatCraft's battery domain plugin supports optimization of cathode compositions, electrolyte formulations, and electrode architectures for lithium-ion and sodium-ion batteries.

## Cathode Composition Optimization (NMC)

The most common use case is optimizing Ni-Mn-Co ratios in layered oxide cathodes:

```yaml
name: "nmc-cathode-opt"
domain: battery

components:
  - name: nickel_fraction
    type: continuous
    bounds: [0.33, 0.95]
    description: "Ni molar fraction"
  - name: manganese_fraction
    type: continuous
    bounds: [0.025, 0.34]
  - name: cobalt_fraction
    type: continuous
    bounds: [0.025, 0.34]
  - name: coating_thickness
    type: continuous
    bounds: [0.5, 15.0]
    unit: "nm"
    description: "Al2O3 surface coating thickness"
  - name: calcination_temp
    type: continuous
    bounds: [700, 900]
    unit: "°C"

constraints:
  - type: sum_equals
    components: [nickel_fraction, manganese_fraction, cobalt_fraction]
    value: 1.0

objectives:
  - name: specific_capacity
    direction: maximize
    unit: "mAh/g"
  - name: capacity_retention_500
    direction: maximize
    unit: "%"
    description: "Capacity retention after 500 cycles at 1C"
  - name: cobalt_content
    direction: minimize
    description: "Minimize cobalt for cost and ethics"
```

## Built-In Physics

The battery plugin includes:

- **Thermodynamic model**: Predicts theoretical capacity from composition using ionic radii and oxidation state analysis.
- **Empirical cycle life model**: Estimates capacity fade based on Ni content (higher Ni = faster degradation) and coating thickness (thicker coating = slower degradation but lower initial capacity).
- **Cost model**: Calculates raw material cost per kg based on current commodity prices for Ni, Mn, and Co.

## Electrolyte Optimization

```yaml
domain: battery
components:
  - name: ec_fraction
    type: continuous
    bounds: [0.1, 0.5]
    description: "Ethylene carbonate volume fraction"
  - name: dmc_fraction
    type: continuous
    bounds: [0.2, 0.7]
  - name: emc_fraction
    type: continuous
    bounds: [0.0, 0.5]
  - name: lipf6_concentration
    type: continuous
    bounds: [0.8, 1.5]
    unit: "mol/L"
  - name: vc_additive
    type: continuous
    bounds: [0.0, 0.05]
    description: "Vinylene carbonate additive fraction"

constraints:
  - type: sum_equals
    components: [ec_fraction, dmc_fraction, emc_fraction]
    value: 1.0

objectives:
  - name: ionic_conductivity
    direction: maximize
    unit: "mS/cm"
  - name: electrochemical_window
    direction: maximize
    unit: "V"
```

## Integration with DFT

For high-fidelity evaluations, MatCraft can wrap DFT codes (VASP, Quantum ESPRESSO) as external evaluators. The surrogate model learns from DFT results and reduces the total number of expensive calculations needed by 5-10x compared to brute-force screening.

How do I design battery materials with MatCraft?

Cathode Composition Optimization (NMC)

Built-In Physics

Electrolyte Optimization

Integration with DFT

Related Questions

What material domains does MatCraft support?

Can I define custom objective functions?