Alloy Properties Calculator
Formula-based calculator for alloy properties
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Valence Electron Concentration (VEC)
$\text{VEC} = \sum_{i} c_i \cdot \text{VEC}_i$ -
Atomic Size Mismatch (delta)
$\delta = \sqrt{\sum_{i} c_i \left(1 - \frac{r_i}{\overline{r}}\right)^2}$ -
Pauling Electronegativity
$\chi = \sqrt{\sum_{i=1}^{n} c_i \left( \chi_i - \overline{\chi} \right)^2}$ -
Entropy of Mixing
$\Delta S_{\text{mix}} = -R \sum_{i} c_i \ln c_i$ -
Enthalpy of Mixing
$\Delta H_{\text{mix}} = \sum_{i=1}^n \sum_{j=1, j \neq i}^n 4 c_i c_j \Delta H_{\text{mix}}^{ij}$
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Install with pip:
pip install alloys-props
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Install with poetry:
poetry add alloys-props
# coding: utf-8
from alloys_props import vec, delta, pauling_negativities, entropy_of_mixing
alloy = 'Al0.5Fe'
print(f'vec: {vec(alloy)}')
print(f'pauling_negativities: {pauling_negativities(alloy)}')
print(f'delta: {delta(alloy)}')