Task
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| Goal
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| Properties
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Hard, Stiff Ceramics
|
Bulk modulus 100–300 GPa, Shear modulus 60–200 GPa
|
Bulk modulus, Shear modulus
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Hard Coating Materials
|
Bulk modulus ≥ 200 GPa, Formation energy ≤ -1.0 eV/atom, Band gap ≥ 3.0 eV
|
Bulk modulus, Formation energy, Band gap
|
Structural Materials for Aerospace
|
Density ≤ 5.0 g/cm³, Bulk modulus ≥ 100 GPa, Shear modulus ≥ 40 GPa, Energy above hull ≤ 5.0 eV/atom
|
Density, Bulk modulus, Shear modulus, Energy above hull
|
High-k Dielectrics
|
Dielectric constant 10–90, Band gap 2.5–6.5 eV
|
Dielectric constant, Band gap
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SAW/BAW Acoustic Substrates
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Shear modulus 25–150 GPa, Dielectric constant 3.7–95
|
Shear modulus, Dielectric constant
|
Solid-State Electrolytes
|
Formation energy ≤ -1.0 eV/atom, Energy above hull ≤ 5.0 eV/atom, Band gap ≥ 2.0 eV, Must contain Li/Na/K/Mg/Ca/Al
|
Formation energy, Energy above hull, Band gap
|
Stable Wide-Bandgap Semiconductors
|
Band gap ≥ 2.5 eV, Formation energy ≤ -1.0 eV/atom, Energy above hull ≤ 5.0 eV/atom
|
Band gap, Formation energy, Energy above hull
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Photovoltaic Absorbers
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Band gap 0.7–2.0 eV, Formation energy ≤ 0.0 eV/atom, Earth-abundant and non-toxic elements only
|
Band gap, Formation energy
|
Piezo Energy Harvesters
|
piezo_max_dij ≥ 8 pC/N and 10 ≤ piezo_max_dielectric ≤ 8000; if ranking, use FoM d²/κ (higher is better)
|
d proxy (piezo_max_dij), Dielectric constant κ (piezo_max_dielectric)
|
Acousto-optic Hybrids
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3 ≤ piezo_max_dij ≤ 9 pC/N and 8 ≤ piezo_max_dielectric ≤ 85; tight κ band to reduce dielectric loading; rank by proximity to target d-band and mid-range κ
|
d proxy (piezo_max_dij), Dielectric constant κ (piezo_max_dielectric)
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Electrically Insulating Dielectrics
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Band gap ≥ 2.5 eV, Dielectric constant ≥ 8.0
|
Band gap, Dielectric constant, Energy above hull
|
Transparent Conductors
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band_gap > 3.0 eV and 50 ≤ conductivity ≤ 5000 S/cm; must be thermodynamically stable; if ranking, use FoM σ·T² balancing transparency vs conductivity
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Optical band gap (band_gap), Electrical conductivity (conductivity)
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Low-Density Structural (Aerospace)
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density ≤ 3.5 g/cm³ and 65 GPa ≤ shear_modulus ≤ 195 GPa; maximize G/ρ for stiffness-to-weight; discard unstable or high-creep phases
|
Density (density), Shear modulus (shear_modulus)
|
Toxic_Free_Perovskite_Oxide
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2.0 eV ≤ Band gap and 90 GPa ≤ Bulk modulus ≤ 135 GPa; exclude Pb, Cd, Hg, Tl, Be, As, Sb, Se, U, Th; prefer thermodynamically stable ABO₃ oxides
|
Band gap (band_gap), Bulk modulus (bulk_modulus)
|
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