Exercise 1

from helpers import potential_list
from pyiron_atomistics import Project
import matplotlib.pyplot as plt
import numpy as np

pr = Project('exe2') 

Task 1: Calculate free energy of FCC Al at 500 K, 10000 bar

Use a lattice constant of 4.099 for the FCC structure

Task 2: Does Al have a solid-solid phase tranformation?

Calculate the free energy of Al in BCC and FCC structures in the temperature range of 500-1000 K. See if there is a solid-solid phase transformation. Use lattice constant of 3.264 for BCC, and 4.099 for FCC.

Plot the solution

What about at higher pressures? Check the pressure range of 100 GPa to 300 GPa? What is the most efficient way to run these calculations?

Use a temperature of 500 K. For FCC, use a 4x4x4 supercell with lattice constant of 3.49825. For BCC, use a 4x4x4 super cell with lattice constant of 2.7765.

Task 3: Calculate melting temperature of Al at 10000 bar

Task 4: How do select the temperature range to calculate the melting temperature? What happens if the range is too high/low?

Task 5: How can we compare estimate the error on the calculated melting temperature?

Task 6: Calculate the melting temperature of Li

Use temperature range of 350-500.