fmat 0.2.0
Feasibility mapper for MATerials design
Requires Python: <3.10,>=3.8

# Feasibility mapper for MATerials design

A simulation tool using [pycalphad](http://pycalphad.org) and Thermo_Calc.

```python
import os
import time
import matplotlib as mpl
import matplotlib.pyplot as plt
import numpy as np
import pandas as pd
from fmat.core.compositions import generateCompositions, createComposition
from fmat.ref_data import periodic_table, materials
from fmat.core.pycalphad_run import pycalphad_eq, pycalphad_scheil
from fmat.core.GenerateEqScript import createEqScript
from fmat.core.ReadEqResult import getEqdata
from fmat.core.GenerateScheilScript import createScheilScript
from fmat.core.ReadScheilResult import getScheilSolidPhase
from fmat.plot.FeasibilityMap import plotMaps

# Create Compositions
comps = ['SS304L', 'NiCr', 'V']
eleAmountType = 'massFraction'
pressure = 101325
ngridpts = 41  # number of points along each dimension of the composition grid
TemperatureRange = (900, 2300, 10)  #(lower limit, upper limit, temperature step)
indep_comps = [comps[1], comps[2]]  # choose them automatically
for i in comps:
    if i in periodic_table:
        materials[i] = {i: 1}
    elif i not in materials.keys():
        materials['SS304L'] = {'Ni': 0.09611451943, 'Cr': 0.1993865031,
                               'Fe': 0.7044989775}  # the composition of this element/alloys(in weight fractions)
maxNumSim = 250  # maximum number of simulations in each TCM file

# Equilibrium simulation settings
pressure = 101325
database = 'TCFE8'  # <userDatabase>.TDB or TCFE8
eleAmountType = 'massFraction'  # Candidates: massFraction massPercent moleFraction molePercent
output_Eq = f'{TemperatureRange[0]}-{TemperatureRange[1]}-{TemperatureRange[2]}-{comps[0]}-{comps[1]}-{comps[2]}-Eq'

# Create folder in curent path to store simulation results
from datetime import datetime

current_dateTime = datetime.now()
if '.tdb' in database or '.TDB' in database:
    database_name = database.split('/')
    path = f'./Simulation/{datetime.now().strftime("%m-%d-%Y")}-{comps[0]}-{comps[1]}-{comps[2]}-database-{database_name[-1][:-4]}'
else:
    path = f'./Simulation/{datetime.now().strftime("%m-%d-%Y")}-{comps[0]}-{comps[1]}-{comps[2]}-database-{database}'
isExist = os.path.exists(path)
if not isExist:
    os.makedirs(path)
    print("The new directory is created!")

# Save compostion results
compositions_list = generateCompositions(indep_comps, ngridpts)
Compositions, numPoint, comp, numSimultion = createComposition(indep_comps, comps, compositions_list, materials, path)
settings = [TemperatureRange, numPoint, numSimultion, comp, comps, indep_comps, os.path.abspath(database), pressure, eleAmountType]
np.save(f'{path}/setting.npy', settings)

# Running with PyCalphad
pycalphad_eq(path)
pycalphad_scheil(path, 2000)  # temperature to start scheil if not eq results

# Running with Thermo_Calc
# Create TCM files with path
createEqScript(path)
createScheilScript(path, 2000)  # temperature to start scheil if not eq results

# Open TCM files with Thermo_Calc

# Collect results from Thermo_Calc
getEqdata(path)
getScheilSolidPhase(path)

# Plot deleterious phase diagram and crack susceptibility map 
plotMaps(path, 'pycalphad')
```

![results of SS04L-NiCr-V](https://github.com/HUISUN24/feasibility_map/blob/main/docs/demo-results.png)

## Installation

### pip (recommended)

feasibility map is suggested to be installed from PyPI.

    pip install fmat

### Development Versions

To install an editable development version with pip:

    git clone https://github.com/HUISUN24/fmat.git
    cd fmat
    pip install -e .

Upgrading scheil later requires you to run ``git pull`` in this directory.

Run the automated tests using

    pytest

## Theory

Uses equilibrium and Scheil simulations to allow material design with properties