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')