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pith:AI57CB5V

pith:2025:AI57CB5VKQB54FIJNP5U5EGUW7

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Rational Design Principles for Na- and Li-ion Carbon Anodes from Interlayer Spacing Control

2) ((1) Centre of Excellence ENSEMBLE3 Sp. z o. o., (2) Qingyuan Innovation Laboratory), Ihor Radchenko (1), Oleksandr I. Malyi (1

Na intercalation in carbon becomes thermodynamically stable above 4.21 Å spacing while Li capacity maximizes narrowly at 3.75 Å

arxiv:2512.12422 v1 · 2025-12-13 · cond-mat.mtrl-sci

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Claims

C1strongest claim

Na intercalation becomes thermodynamically possible in large concentrations above 4.21 Å even without a change in interlayer spacing. Conversely, Li intercalation has a narrow optimal window, with maximum capacity at approximately 3.75 Å.

C2weakest assumption

The cluster-expansion model trained on a limited set of DFT configurations accurately predicts energies and voltages across the full range of interlayer spacings and concentrations relevant to real disordered carbons.

C3one line summary

DFT and cluster-expansion calculations identify 4.21 Å as the threshold above which Na intercalates readily in graphite-like carbon while Li capacity peaks narrowly near 3.75 Å with AA stacking preferred for both ions.

References

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[1] Introduction Materials design sets the limits of rechargeable batteries, with structure and thermodynamics determining battery operational voltage and electrode material performance [1]. While graphit

[2] for Na-ion batteries. The main idea behind their design lies in (i) increasing the interlayer distance in the graphite-like domains, (ii) introducing the higher energy sites (e.g., point defects and n

[3] Results and Discussion While, from a theoretical perspective, AB graphite (space group: P6 3/mmc) is a thermodynamically stable form of carbon, in the context of C -based electrode materials one usual

[4] Conclusions By combining DFT with cluster expansion across a range of interlayer spacings and AA/AB stackings, we transform the messy structural complexity of hard carbon and expanded graphite into a

[5] Methods All the density functional theory (DFT) calculations were done using the Vienna ab initio Simulation Package (VASP) version 6.2.1 [32–34], using the projector augmented wave (PAW) method [35]. 2025

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Receipt and verification

First computed	2026-05-17T23:39:00.534125Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

023bf107b55403de15096bfb4e90d4b7c3705a7319818f155290c170c1584c35

Aliases

arxiv: 2512.12422 · arxiv_version: 2512.12422v1 · doi: 10.48550/arxiv.2512.12422 · pith_short_12: AI57CB5VKQB5 · pith_short_16: AI57CB5VKQB54FIJ · pith_short_8: AI57CB5V

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Verify this Pith Number yourself

curl -sH 'Accept: application/ld+json' https://pith.science/pith/AI57CB5VKQB54FIJNP5U5EGUW7 \
  | jq -c '.canonical_record' \
  | python3 -c "import sys,json,hashlib; b=json.dumps(json.loads(sys.stdin.read()), sort_keys=True, separators=(',',':'), ensure_ascii=False).encode(); print(hashlib.sha256(b).hexdigest())"
# expect: 023bf107b55403de15096bfb4e90d4b7c3705a7319818f155290c170c1584c35

Canonical record JSON

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    "abstract_canon_sha256": "3694962c81f6689fce5fb95169d7150bf6dc66e3c7a25332c7f18fb28517d5d1",
    "cross_cats_sorted": [],
    "license": "http://creativecommons.org/licenses/by/4.0/",
    "primary_cat": "cond-mat.mtrl-sci",
    "submitted_at": "2025-12-13T18:24:43Z",
    "title_canon_sha256": "c2e50a73cd96d9c4b7853d2121ea9e8a73940e95b5aa2371615c9aa8831d046f"
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}