diff --git a/data/inputs/diamond.cti b/data/inputs/diamond.cti new file mode 100644 index 000000000..ab06fbf58 --- /dev/null +++ b/data/inputs/diamond.cti @@ -0,0 +1,96 @@ +# simplified version of Harris and Goodwin diamond (100) growth +# mechanism, J. Phys. Chem., 1993. + + +units(length = 'cm', quantity = 'mol', act_energy = 'kcal/mol') + +ideal_gas(name = 'gas', + elements = 'H C', + species = 'gri30: H H2 CH3 CH4', + initial_state = state(temperature = 1200.0, + pressure = 1.0e3, + mole_fractions = 'H:0.002, H2:1, CH4:0.01, CH3:0.0002')) + +pure_solid(name = 'diamond', + elements = 'C', + density = (3.52, 'g/cm3'), + species = 'C(d)') + +ideal_interface(name = 'diamond_100', + elements = 'H C', + species = 'c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B ', + reactions = 'all', + phases = 'gas diamond', + site_density = (3.0e-9, 'mol/cm2'), + initial_state = state(temperature = 1200.0, + coverages = 'c6H*:0.1, c6HH:0.9')) + +species(name = 'C(d)', + atoms = 'C:1', + thermo = const_cp() ) + +# an empty surface site +species(name = 'c6H*', + atoms = 'H:1', + thermo = const_cp(h0 = (51.7, 'kcal/mol'), s0 = (19.5, 'cal/mol/K') ) ) + +species(name = 'c6*H', + atoms = 'H:1', + thermo = const_cp(h0 = (46.1, 'kcal/mol'), s0 = (19.9, 'cal/mol/K') ) ) + +# a hydrogen-terminated site +species(name = 'c6HH', + atoms = 'H:2', + thermo = const_cp(t0 = 1200.0, h0 = (11.4, 'kcal/mol'), + s0 = (21.0, 'cal/mol/K')) + ) + +species(name = 'c6HM', + atoms = 'C:1 H:4', + thermo = const_cp(h0 = (26.9, 'kcal/mol'), + s0 = (40.3, 'cal/mol/K') ) + ) + +species(name = 'c6HM*', + atoms = 'C:1 H:3', + thermo = const_cp(h0 = (65.8, 'kcal/mol'), + s0 = (40.1, 'cal/mol/K') ) + ) + +species(name = 'c6*M', + atoms = 'C:1 H:3', + thermo = const_cp(h0 = (53.3, 'kcal/mol'), + s0 = (38.9, 'cal/mol/K') ) + ) + +species(name = 'c6**', + atoms = 'C:0', + thermo = const_cp(h0 = (90.0, 'kcal/mol'), + s0 = (18.4, 'cal/mol/K') ) + ) + +species(name = 'c6B', + atoms = 'H:2 C:1', + thermo = const_cp(h0 = (40.9, 'kcal/mol'), + s0 = (26.9, 'cal/mol/K') ) ) + +surface_reaction('c6HH + H <=> c6H* + H2', [1.3e14, 0.0, 7.3]) # a +surface_reaction('c6H* + H <=> c6HH', [1.0e13, 0.0, 0.0]) # b +surface_reaction('c6H* + CH3 <=> c6HM', [5.0e12, 0.0, 0.0]) # c +surface_reaction('c6HM + H <=> c6*M + H2', [1.3e14, 0.0, 7.3]) # d +surface_reaction('c6*M + H <=> c6HM', [1.0e13, 0.0, 0.0]) # e +surface_reaction('c6HM + H <=> c6HM* + H2', [2.8e7, 2.0, 7.7]) # f +surface_reaction('c6HM* + H <=> c6HM', [1.0e13, 0.0, 0.0]) # g +surface_reaction('c6HM* <=> c6*M', [1.0e8, 0.0, 0.0]) # h +surface_reaction('c6HM* + H <=> c6H* + CH3', [3.0e13, 0.0, 0.0]) # i +surface_reaction('c6HM* + H <=> c6B + H2', [1.3e14, 0.0, 7.3]) # k +surface_reaction('c6*M + H <=> c6B + H2', [2.8e7, 2.0, 7.7]) # l +surface_reaction('c6HH + H <=> c6*H + H2', [1.3e14, 0.0, 7.3]) # m +surface_reaction('c6*H + H <=> c6HH', [1.0e13, 0.0, 0.0]) # n +surface_reaction('c6H* + H <=> c6** + H2', [1.3e14, 0.0, 7.3]) # o +surface_reaction('c6** + H <=> c6H*', [1.0e13, 0.0, 0.0]) # p +surface_reaction('c6*H + H <=> c6** + H2', [4.5e6, 2.0, 5.0]) # q +surface_reaction('c6** + H <=> c6*H', [1.0e13, 0.0, 0.0]) # r +surface_reaction('c6** + CH3 <=> c6*M', [5.0e12, 0.0, 0.0]) # s +surface_reaction('c6H* <=> c6*H', [1.0e8, 0.0, 0.0]) # t +surface_reaction('c6B => c6HH + C(d)', [1.0e9, 0.0, 0.0])