alloys-props 0.1.1

Formula-based calculator for alloy properties

Alloy Properties Calculator
Formula-based calculator for alloy properties

Features

• 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

  $\Delta H_{\text{mix}} = \sum_{i=1}^n \sum_{j=1, j \neq i}^n 4 c_i c_j \Delta H_{\text{mix}}^{ij}$

Installation

1. Install with pip:

   pip install alloys-props
   

2. Install with poetry:

   poetry add alloys-props
   

Usage

# 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)}')