Esempio n. 1
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def main():
    from materials import CZTS, Cu, Zn, Sn, S8
    import numpy as np
    T = np.linspace(100,1500,100)    # K
    P = np.array( np.logspace(1,7,100),ndmin=2).transpose() # Pa
    
    D_mu = CZTS.mu_kJ(T,P) - (2*Cu.mu_kJ(T,P) +
                                    Zn.mu_kJ(T,P) +
                                    Sn.mu_kJ(T,P) +
                                    0.5*S8.mu_kJ(T,P)
        )
    
    D_mu_label = '$\Delta G_f$ / kJ mol$^{-1}$'
    scale_range = [-380,-240]
    
    plot_potential(T,P,D_mu,D_mu_label,scale_range, filename='plots/DG_CZTS_S8.png')
Esempio n. 2
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def main():
    from materials import CZTS, Cu2S_low, ZnS_zincblende, Sn, S2
    import numpy as np

    from DG_CZTS_S8 import plot_potential

    T = np.linspace(100,1500,100)    # K
    P = np.array( np.logspace(1,7,100),ndmin=2).transpose() # Pa
    
    D_mu = CZTS.mu_kJ(T,P) - (Cu2S_low.mu_kJ(T,P) +
                              ZnS_zincblende.mu_kJ(T,P) +
                              Sn.mu_kJ(T,P) +
                              S2.mu_kJ(T,P) )
    
    D_mu_label = '$\Delta G_f$ / kJ mol$^{-1}$'
    scale_range = [-300,100]
    
    plot_potential(T,P,D_mu,D_mu_label,scale_range, filename='plots/DG_CZTS_SnS2.png')
Esempio n. 3
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#   This program is distributed in the hope that it will be useful,            #
#   but WITHOUT ANY WARRANTY; without even the implied warranty of             #
#   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the              #
#   GNU General Public License for more details.                               #
#                                                                              #
#   You should have received a copy of the GNU General Public License          #
#   along with this program.  If not, see <http://www.gnu.org/licenses/>.      #
################################################################################

from materials import CZTS, Cu, Zn, Sn, alpha_S, Cu2S_low as Cu2S, SnS2, ZnS_zincblende as ZnS, SnS_pcma as SnS

T = 298.15  # K
P = 1E5  # Pa

DH_f_CZTS_eV = CZTS.H_eV(T, P) - (2. * Cu.H_eV(T, P) + Zn.H_eV(T, P) +
                                  Sn.H_eV(T, P) + 4. * alpha_S.H_eV(T, P))
DH_f_CZTS_kJ = CZTS.H_kJ(T, P) - (2. * Cu.H_kJ(T, P) + Zn.H_kJ(T, P) +
                                  Sn.H_kJ(T, P) + 4. * alpha_S.H_kJ(T, P))

DE_f_CZTS_eV = CZTS.pbesol_energy_eV / CZTS.fu_cell - (
    2. * Cu.pbesol_energy_eV / Cu.fu_cell + Zn.pbesol_energy_eV / Zn.fu_cell +
    Sn.pbesol_energy_eV / Sn.fu_cell +
    4. * alpha_S.pbesol_energy_eV / alpha_S.fu_cell)

print('Formation enthalpy of kesterite CZTS: ' +
      '{0:3.2f} eV / formula unit'.format(DH_f_CZTS_eV))

print('                                      ' +
      '{0:3.2f} kJ / mol'.format(DH_f_CZTS_kJ))

print('Ground-state formation energy:        ' +