def check_mgd_fei_mao_shu_hu():
mgfeo = material()
mgfeo.params = { 'name': 'MgFeO',
'ref_V': 11.657e-6,
'ref_K': 157.0e9,
'K_prime': 4.0,
'molar_mass': .196966,
'n': 2.0,
'ref_Debye': 500.,
'ref_grueneisen': 1.50,
'q0': 1.1}
mgfeo.method = mgd
#pulled from table 1
temperatures = np.array([300,300,483,483,483,590,593,593,593,700,600,500,650,600,600,650,700,737,727,673,600,543,565,585,600,628,654,745,768,747,726,700,676])
volumes = np.array([77.418,72.327,74.427,73.655,72.595,74.1,73.834,73.101,70.845,73.024,72.630,68.644,72.969,72.324,71.857,72.128,73.283,73.337,72.963,71.969,69.894,67.430,67.607,67.737,68.204,68.518,68.955,70.777,72.921,72.476,72.152,71.858,71.473])
#change from cubic angstroms per unit cell to cubic meters per mol of molecules.
volumes = volumes/1.e30*6.022141e23/4.0
ref_pressures = np.array([0.0, 12.23,7.77,9.69,12.54,9.21,9.90,11.83,18.35,12.68,13.15,25.16,12.53,14.01,15.34,14.86,11.99,12.08,13.03,15.46,21.44,29.98,29.41,29.05,27.36,26.38,24.97,19.49,13.39,14.48,15.27,15.95,16.94])
ref_pressures = ref_pressures
pressures = np.empty_like(volumes)
for i in range(len(temperatures)):
pressures[i] = mgd.pressure(temperatures[i],volumes[i], mgfeo.params)
plt.scatter(temperatures, (pressures/1.e9-ref_pressures))
plt.ylim(-1,1)
plt.title("Comparing with Fei, Mao, Shu, and Hu (1991)")
plt.xlabel("Temperature (K) at various volumes")
plt.ylabel("Difference in total pressure (GPa)")
plt.show()
def check_mgd_shim_duffy_kenichi():
plt.close()
#Create gold material from Table 1
gold = material()
gold.params = {'name': 'gold',
'ref_V': 10.22e-6,
'ref_K': 167.0e9,
'K_prime': 5.0,
'molar_mass': .196966,
'n': 1.0,
'ref_Debye': 170.,
'ref_grueneisen': 2.97, #this does better with gr = 2.93. Why?
'q0': 1.0}
gold.method = mgd
#Total pressures, pulled from Table 2
ref_pressures = [np.array([0., 3.55, 7.55, 12.06, 17.16, 22.91, 29.42, 36.77, 45.11, 54.56, 65.29, 77.50, 91.42, 107.32, 125.51, 146.38, 170.38, 198.07])]
ref_pressures.append( np.array([4.99,8.53,12.53,17.04,22.13,27.88,34.38,41.73,50.06,59.50,70.22,82.43,96.33,112.22,130.40,151.25,175.24,202.90]))
ref_pressures.append( np.array([12.14,15.69,19.68,24.19,29.28,35.03,41.53,48.88,57.20,66.64,77.37,89.57,103.47,119.35,137.53,158.38,182.36,210.02]))
ref_pressures.append( np.array([19.30,22.84,26.84,31.35,36.44,42.19,48.68,56.03,64.35,73.80,84.52,96.72,110.62,126.50,144.68,165.53,189.51,217.17]))
pressures = np.empty_like(ref_pressures)
ref_dv = np.linspace(0.0, 0.34, len(pressures[0]))
ref_volumes = (1-ref_dv)*gold.params['ref_V']
T= np.array([300., 1000.,2000.,3000.])
for t in range(len(pressures)):
for i in range(len(pressures[t])):
pressures[t][i] = mgd.pressure(T[t],ref_volumes[i], gold.params)
plt.plot(ref_dv, (pressures[t]/1.e9-ref_pressures[t]))
plt.ylim(-1,1)
plt.ylabel("Difference in pressure (GPa)")
plt.xlabel("1-dV/V")
plt.title("Comparing with Shim, Duffy, and Kenichi (2002)")
plt.show()