Calculate the melting temperature of the B32 structure
Contents
![]() |
From electrons to phase diagrams Day 03 Hands-on session exercise (Part 2) |
import matplotlib.pyplot as plt
import numpy as np
from pyiron_atomistics import Project
from helpers import *
from calphy.integrators import kb
pr = Project('exe2')
Calculate the melting temperature of the B32 structure#
Calculate free energy as function of composition of Li#
Choose composition of Li from 0 to 0.25
Choose a temperature from 700 to 1000
Choose liquid and fcc structures
Calculate and plot the free energy curves
Perform common tangent construction
Identify regions of stability of the two structures