Surface energy computation for cathode interface engineering.
Determine which crystal facets dominate your cathode particle morphology, quantify interfacial reactivity, and predict electrolyte compatibility — before synthesis.
Symmetric slab DFT with full facet coverage
MaterSynq constructs symmetric slab models for every crystallographically distinct Miller plane of a given structure. For layered oxide cathodes, this includes (001), (010), (100), (110), and (111) planes — and for each, both stoichiometric surface terminations.
Each slab is relaxed with a ≥15 Å vacuum gap and ≥12 Å material thickness, using the same DFT+U parameters as the bulk reference. Surface energies are computed as the energy difference between the slab and an equivalent thickness of bulk material, normalized per unit area.
Output is a per-facet surface energy table, a predicted Wulff shape (equilibrium particle morphology), and fraction of exposed surface area per facet — all in a single computational run.
What you receive
Each surface energy campaign delivers a research-grade output package structured for experimental team handoff.
Per-facet energy table
Surface energy (J/m²) for each Miller plane — stoichiometric and oxygen-rich/poor terminations — with error estimates versus DFT reference.
Wulff construction
Predicted equilibrium particle morphology from the full surface energy tensor. Includes exposed facet fraction and dominant termination identity.
Interface reactivity flags
High surface energy facets are flagged as likely sites for SEI formation and oxygen release. Annotated for compatibility with common liquid and solid electrolytes.
Relaxed slab structures
All relaxed slab models exported as VASP POSCAR and CIF files. Usable directly as input for interface reaction modeling or adsorption energy calculations.
Surface energy calculation
The surface energy formula captures the energy cost of creating two surfaces per slab — normalized per unit area:
γ = (E_slab − N × E_bulk) / (2A)
E_slab is the total DFT energy of the relaxed slab, N is the number of formula units in the slab, E_bulk is the DFT energy per formula unit of the bulk phase, and A is the lateral surface area of the simulation cell. The factor of 2 accounts for both exposed surfaces (top and bottom) in a symmetric slab model. All energies are computed with the same PBE+U exchange-correlation functional and k-point density as the bulk reference calculation.
"The Wulff construction output was what we needed. We had two composition candidates with very similar bulk stability, and the surface energy profiles told us which one to take into synthesis first — the (001)-dominated morphology, which we confirmed by TEM after co-precipitation. That decision alone saved us six weeks of cycling data on the wrong candidate."
Map your cathode surface energy landscape.
Submit a crystal structure or composition and receive a complete facet-by-facet surface energy analysis — ready for your synthesis and interface engineering team.