Build an Interface-Energy and Separation Ledger

Inspect the Al/TiN interface rows as structures and definitions

Return to the attributed publication, identify the cell, termination, registry, layer count, separation coordinate, and per-cell energy definition behind each row, and open an atomistic structure if the source supplies one. Plot energy against separation and keep per-cell adhesion or interaction values separate from area-normalized interface energies. The source table supports only its stated geometries and method; it does not establish a generally preferred registry. Browse visual tools, specialist interface tools, and literature sources for the missing human-visible context.

Audit the source definitions and signs: the companion script keeps the frozen table’s per-cell quantities, units, and transfer labels together. Use this page to decide what each scalar means before any area normalization; it does not reconstruct or relax the interface geometry.

Reconstruct the published seven-row ledger:

python3 examples/practical-guides/interface_ledger_al_tin.py \
  --svg public/media/practical-guides/interface-and-heterostructure-energetics/build-interface-energy-and-separation-ledger/al-tin-interface-ledger.svg

The command checks the source DOI and preprint identity, snapshot hash, Table 2 identity, units, and seven selected rows. Its printed JSON is an audit of declared public data. It does not execute DFT or reconstruct missing structural objects.

Read each source quantity literally

The published article and open preprint report negative adhesion or interaction energy and Al-layer removal energy in eV per interface cell. The ledger keeps those quantities, their signs, row labels, and reported transfer labels separate.

They are not an area-normalized interface excess or work of separation. The snapshot does not provide authority to infer a missing area, reservoir, cleavage surface, strain state, or relaxed-fragment energy and then convert the values.

For a new calculation, create the ledger before deriving a scalar. Record parent structures, orientations, terminations, registry, imposed strain, area, interface count, atom counts, reservoirs or separated-fragment files, relaxation policy, total energies, units, signs, and hashes. Use

$$\gamma_{\mathrm{int}} =\frac{E_{\mathrm{cell}}-\sum_iN_i\mu_i}{n_{\mathrm{int}}A}$$

only for the declared reservoir cycle, and

$$W_{\mathrm{sep}} =\frac{E_A^{\mathrm{sep}}+E_B^{\mathrm{sep}}-E_{AB}}{A}$$

only after defining the separated fragments and their constraints. Do not compare either quantity directly with the source’s per-cell columns unless the conversion and reference equivalence are demonstrated.

What this guide verifies

A successful command verifies frozen source identity, selected values, units, sign conventions, and rendering. It does not establish interface geometry, area normalization, strain convergence, DFT completion, interface stability, fracture energy, separation kinetics, or a material conclusion.

Official sources

• Feldbauer and co-workers, Al/TiN contacts
• Open preprint of the Al/TiN study