activation_energies_deposition.json

{
  "elements": [
    {
      "name": "Ni",
      "activation_energies_111_homoepitaxial (eV)": {
        "plane_substrate": 0.061,
        "upward_substrate_to_111": 0.304,
        "downward_111_to_substrate": 0.001,
        "upward_111": 0.304,
        "downward_111": 0.001,
        "upward_substrate_to_100": 0.619,
        "downward_100_to_substrate": 0.286,
        "surface_111": 0.061,
        "surface_100": 0.376,  
        "edge_100": 0.158,      
        "edge_111": 0.385,
        "edge_111_on_substrate": null,
        "edge_100_on_substrate": null,
        "binding_energy": -0.636,
        "Coordination_number_contribution": -0.212,
        "Reference": ["10.1103/PhysRevB.76.245408"],
        "Description": "Ni film growing in 111 direction (homoepitaxial). Binding energy is 3 times the CN contribution (supported by three atoms)."
}
    },
    {
      "name": "Pd",
      "activation_energies_111_homoepitaxial (eV)": {
        "plane_substrate": 0.109,
        "upward_substrate_to_111": 0.068,
        "downward_111_to_substrate": 0.295,
        "upward_111": 0.068,
        "downward_111": 0.295,
        "upward_substrate_to_100": 0.167,
        "downward_100_to_substrate": 0.393,
        "surface_111": 0.109,
        "surface_100": 0.621,  
        "edge_100": 0.364,      
        "edge_111": 0.381,
        "edge_111_on_substrate": null,
        "edge_100_on_substrate": null,
        "binding_energy": -0.78,
        "Coordination_number_contribution": -0.26,
        "Reference": ["10.1103/PhysRevB.76.245408"],
        "Description": "Pd film growing in 111 direction (homoepitaxial). Binding energy is 3 times the CN contribution (supported by three atoms)."
}
    },
    {
      "name": "Ag",
      "activation_energies_111_homoepitaxial (eV)": {
        "plane_substrate": 0.064,
        "upward_substrate_to_111": 0.244,
        "downward_111_to_substrate": 0.181,
        "upward_111": 0.62,
        "downward_111": 0.181,
        "upward_substrate_to_100": 0.402,
        "downward_100_to_substrate": 0.344,
        "surface_111": 0.064,
        "surface_100": 0.467,  
        "edge_100": 0.258,      
        "edge_111": 0.302,
        "edge_111_on_substrate": null,
        "edge_100_on_substrate": null,
        "binding_energy": -0.645,
        "Coordination_number_contribution": -0.215,
        "Reference": ["10.1103/PhysRevB.76.245408","10.1103/PhysRevMaterials.2.063401"],
        "Description": "Ag film growing in 111 direction (homoepitaxial). Binding energy is 3 times the CN contribution (supported by three atoms)."
}
    },
    {
      "name": "Pt",
      "activation_energies_111_homoepitaxial (eV)": {
        "plane_substrate": 0.171,
        "upward_substrate_to_111": 0.153,
        "downward_111_to_substrate": 0.408,
        "upward_111": 0.153,
        "downward_111": 0.408,
        "upward_substrate_to_100": 0.262,
        "downward_100_to_substrate": 0.496,
        "surface_111": 0.171,
        "surface_100": 0.875,  
        "edge_100": 0.536,      
        "edge_111": 0.461,
        "edge_111_on_substrate": null,
        "edge_100_on_substrate": null,
        "binding_energy": -0.96,
        "Coordination_number_contribution": -0.32,
        "Reference": ["10.1103/PhysRevB.76.245408"],
        "Description": "Pt film growing in 111 direction (homoepitaxial). Binding energy is 3 times the CN contribution (supported by three atoms)."
}
    },
    {
      "name": "Au",
      "activation_energies_111_homoepitaxial (eV)": {
        "plane_substrate": 0.117, 
        "upward_substrate_to_111": 0.089,
        "downward_111_to_substrate": 0.244,
        "upward_111": 0.089,
        "downward_111": 0.244,
        "upward_substrate_to_100": 0.133,
        "downward_100_to_substrate": 0.262,
        "surface_111": 0.117,
        "surface_100": 0.531,  
        "edge_100": 0.352,      
        "edge_111": 0.237,
        "edge_111_on_substrate": null,
        "edge_100_on_substrate": null,
        "binding_energy": -0.54,
        "Coordination_number_contribution": -0.18,
        "Reference": ["10.1103/PhysRevB.76.245408"],
        "Description": "Au film growing in 111 direction (homoepitaxial). Binding energy is 3 times the CN contribution (supported by three atoms)."
}
    },
    {
      "name": "Cu",
      "activation_energies_111_homoepitaxial (eV)": {
        "plane_substrate": 0.043,
        "upward_substrate_to_111": 0.311,
        "downward_111_to_substrate": 0.095,
        "upward_111": 0.311,
        "downward_111": 0.095,
        "upward_substrate_to_100": 0.3,
        "downward_100_to_substrate": 0.420,
        "surface_111": 0.043,
        "surface_100": 0.477,  
        "edge_100": 0.245,      
        "edge_111": 0.309,
        "edge_111_on_substrate": null,
        "edge_100_on_substrate": null,
        "binding_energy": -0.78,
        "Coordination_number_contribution": -0.26,
        "Reference": ["10.1103/PhysRevB.76.245407","10.1103/PhysRevB.76.245408"],
        "Description": "Cu film growing in 111 direction (homoepitaxial). Binding energy is 3 times the CN contribution (supported by three atoms)."
      },
      "activation_energies_Cu_111_on_TaN (eV)": {
        "plane_substrate": 0.85,
        "upward_substrate_to_111": 0.13,
        "downward_111_to_substrate": 0.13,
        "upward_111_111":0.13,
        "downward_111_111":0.095,
        "upward_substrate_to_100": 0.19,
        "downward_100_to_substrate": 0.318,
        "surface_111": 0.043,
        "surface_100": 0.477,
        "edge_100": 0.245,
        "edge_111": 0.309,
        "edge_111_on_substrate": null,
        "edge_100_on_substrate": null,
        "binding_energy": 0,
        "Coordination_number_contribution": -0.15,
        "Reference": ["10.1039/d1sc04708f","10.1039/c8tc06118a","10.1103/PhysRevB.76.245407","10.1103/PhysRevB.76.245408"],
        "Description": "Cu film growing in 111 direction on TaN substrate (heteroepitaxial)"

      },
      "activation_energies_Cu_111_on_Ru25 (eV)": {
        "plane_substrate": 0.6,
        "upward_substrate_to_111": 0.13,
        "downward_111_to_substrate": 0.13,
        "upward_111_111":0.20,
        "downward_111_111":0.095,
        "upward_substrate_to_100": 0.23,
        "downward_100_to_substrate": 0.318,
        "surface_111": 0.043,
        "surface_100": 0.477,
        "edge_100": 0.245,
        "edge_111": 0.309,
        "edge_111_on_substrate": null,
        "edge_100_on_substrate": null,
        "binding_energy": -0.05,
        "Coordination_number_contribution": -0.15,
        "Reference": ["10.1039/d1sc04708f","10.1039/c8tc06118a","10.1103/PhysRevB.76.245407","10.1103/PhysRevB.76.245408"],
        "Description": "Cu film growing in 111 direction on Ru25-TaN substrate (heteroepitaxial)"

      },
      "activation_energies_Cu_111_on_Ru50 (eV)": {
        "plane_substrate": 0.4,
        "upward_substrate_to_111": 0.13,
        "downward_111_to_substrate": 0.13,
        "upward_111_111":0.28,
        "downward_111_111":0.095,
        "upward_substrate_to_100": 0.38,
        "downward_100_to_substrate": 0.318,
        "surface_111": 0.043,
        "surface_100": 0.477,
        "edge_100": 0.245,
        "edge_111": 0.309,
        "edge_111_on_substrate": null,
        "edge_100_on_substrate": null,
        "binding_energy": -0.15,
        "Coordination_number_contribution": -0.15,
        "Reference": ["10.1039/d1sc04708f","10.1039/c8tc06118a","10.1103/PhysRevB.76.245407","10.1103/PhysRevB.76.245408"],
        "Description": "Cu film growing in 111 direction on Ru50-TaN substrate (heteroepitaxial)"

      },
      "activation_energies_111_template_upward (eV)": {
        "plane_substrate": 0.5,
        "upward_substrate_to_111": 0.05,
        "downward_111_to_substrate": 0.095,
        "upward_111": 0.05,
        "downward_111": 0.095,
        "upward_substrate_to_100": 0.05,
        "downward_100_to_substrate": 0.318,
        "surface_111": 0.043,
        "surface_100": 0.16,  
        "edge_100": 0.245,      
        "edge_111": 0.309,
        "edge_111_on_substrate": null,
        "edge_100_on_substrate": null,
        "binding_energy": -0.24,
        "Coordination_number_contribution": -0.26,
        "Reference": [],
        "Description": "Cu template for varying activation energies for upward migration. Assuming easy migration on substrate"
      }
    },
    {
      "name": "Co",
      "activation_energies_111_homoepitaxial (eV)": {
        "plane_substrate": null,
        "upward_substrate_to_111": null,
        "downward_111_to_substrate": null,
        "upward_111": null,
        "downward_111": null,
        "upward_substrate_to_100": null,
        "downward_100_to_substrate": null,
        "surface_111": null,
        "surface_100": null,  
        "edge_100": null,      
        "edge_111": null,
        "edge_111_on_substrate": null,
        "edge_100_on_substrate": null,
        "binding_energy": 0,
        "Coordination_number_contribution": null,
        "Reference": ["---"],
        "Description": "Co"
      }
    },
    {
      "name": "Ru",
      "activation_energies_111_homoepitaxial (eV)": {
        "plane_substrate": null,
        "upward_substrate_to_111": null,
        "downward_111_to_substrate": null,
        "upward_111": null,
        "downward_111": null,
        "upward_substrate_to_100": null,
        "downward_100_to_substrate": null,
        "surface_111": null,
        "surface_100": null,  
        "edge_100": null,      
        "edge_111": null,
        "edge_111_on_substrate": null,
        "edge_100_on_substrate": null,
        "binding_energy": 0,
        "Coordination_number_contribution": null,
        "Reference": ["---"],
        "Description": "Ru"
      }
    }
  ]
}