REC-001SRIOT

Pre-publication safe view

Technical dossier / revision 0.1.0

State-Resolved Silicon Oxidation Theory

State-resolved interfacial kinetics from atomistic mechanisms toward macroscopic silicon oxidation laws

Status: ACTIVE
Maturity: THEORY
Disposition: CONDITIONAL
Owner: Massinissa Tinouche
Role: Independent research
Updated: 2026-08-18

Technical abstract

What is being investigated

SRIOT is an active research program that represents silicon oxidation through explicit interfacial states and their transitions, then connects that state dynamics to transport, reaction–diffusion, and macroscopic growth behavior. The public dossier records only checkpoints and calculations that have been explicitly preserved in the research record. It does not claim that the full amorphous Si/SiO₂ interface has been quantitatively parameterized or experimentally validated.

Maturity boundary

Theory under active validation; first-principles calculations are supporting evidence and parameterization work, not a completed quantitative interface model.

Scope & problem definition

Define the problem before judging the result

Problem

Develop a state-resolved interfacial oxidation framework that can connect first-principles chemistry and interfacial transition networks to reaction–diffusion kinetics and, in appropriate limits, established macroscopic silicon oxidation behavior.

In scope

State-resolved interfacial kinetics and transition-network structure.
Mathematical limiting behavior and internal consistency checks.
First-principles reference calculations used as supporting evidence and future parameterization inputs.
Explicit provenance, numerical sanity checks, and validation gates.

Out of scope

Claiming a completed quantitative parameterization of the full amorphous Si/SiO₂ interface.
Claiming experimental validation that has not yet been performed and recorded.
Treating a successful DFT execution as proof of the macroscopic oxidation theory.
Publishing employer-confidential manufacturing data or internal process records.

Declared assumptions

The theory uses an explicit interfacial state description rather than a single undifferentiated interface rate.
Asymptotic statements apply only under their declared mathematical regime and assumptions.
Velocity-dependent transition generators must remain valid probability generators over any range where they are used globally.
DFT evidence is supporting atomistic evidence until convergence, representativeness, and parameterization requirements are separately satisfied.

System / theory architecture

From atomistic evidence toward macroscopic behavior

A-01

Atomistic mechanisms

First-principles reference calculations and local chemical information provide supporting evidence for candidate states, energetics, and parameterization targets.

A-02

Interfacial state network

The interface is represented through explicit states and transitions rather than a single effective reaction step.

A-03

Reaction–diffusion coupling

State-resolved kinetics are coupled to oxidant transport and interfacial reaction terms.

A-04

Macroscopic limit

Limiting analysis tests whether the state-resolved formulation can recover established thick-oxide growth structure under stated assumptions.

Claims & questions

Claims are explicit records, not marketing statements

CL-001ARCHITECTURECLEARED

SRIOT represents oxidation through explicit interfacial states and transitions coupled to transport/reaction–diffusion, rather than reducing the interface to one undifferentiated kinetic rate.

Scope: Framework architecture.
Evidence: EV-001
Validation: VG-001

Assumptions

The selected state description is a modeling abstraction whose physical completeness must be validated separately.

CL-004LIMITATIONCLEARED

The current DFT campaign provides reference and sanity-check evidence, but does not yet establish a quantitatively complete amorphous Si/SiO₂ interface parameterization.

Scope: Current atomistic evidence boundary.
Evidence
Validation: VG-007

Inputs, data & methods

Execution, convergence, consistency, and acceptance stay separate

Source-locked mathematical checkpoints with explicit assumptions and hostile consistency review.
CP2K first-principles calculations with preserved inputs, software provenance, and run-state distinctions.
Separate execution success, numerical convergence, physical consistency, and scientific acceptance.
SHA256 manifests and versioned repository checkpoints where available in the retained research record.
Explicit PASS / CONDITIONAL / FAIL / NOT_EVALUATED gates rather than implicit completion claims.

Evidence register

Evidence has its own lifecycle and provenance

Evidence recordStatePublication

EV-001State-Resolved Silicon Oxidation Theory — Revision A research baselineDOCUMENT

VERIFIED

CLEAREDAUTHOR OWNED SUMMARY

Source: Versioned theory/checkpoint record retained in the research repository
Repository: StateResolvedOxidation_DFT
Ref: Not asserted in public record

Verification method

Baseline identity retained as a frozen project revision.
Mathematical checkpoints distinguish assumptions, local expansions, and global-validity requirements.

This website publishes a technical summary, not the complete internal research record. Exact source revision is intentionally not asserted until imported from the retained repository.

Results & figures

Quantitative results remain evidence-bound

x_0^2 + A x_0 = B(t + \\tau)

THEORETICAL OXIDATION RATE LIMITST = 900°C

Log Rate (nm/min)Oxide Thickness (nm)

FURNACE TEMPERATURE

700°C1200°C

Regime: Reaction-Limited
Activation (Ea): 2.0 eV
Init Rate: 0.14 nm/min

Interactive theoretical model demonstrating the transition from interfacial reaction-limited kinetics (thin regime) to transport/diffusion-limited kinetics (thick regime) across the standard semiconductor thermal processing window.

PRE-PUBLICATION HOLDNo quantitative result is cleared for this public view yet.

The structured dossier contains retained calculation records, but their numerical details remain withheld by the default paper-publication policy until explicitly reviewed.

Validation gates

A successful run is not the same as a scientifically accepted result

GateCriterion / rationaleDisposition

VG-001Theory baseline identity and scope

The public dossier must map to a retained, versioned SRIOT baseline and state its scope without upgrading intended objectives into established results.

The dossier presents the project as active research, separates architecture from validation, and explicitly excludes unperformed quantitative/experimental claims.

PASS

VG-007Representative amorphous-interface parameterization

The atomistic state ensemble must adequately represent the disordered Si/SiO₂ interface before quantitative state-network parameterization is accepted.

Current retained reference calculations do not establish a complete representative amorphous-interface ensemble.

NOT_EVALUATED

VG-008Quantitative macroscopic experimental validation

Parameterized SRIOT predictions must be compared against appropriate experimental oxidation data across declared conditions.

This public dossier version does not contain a completed parameterized model-to-experiment validation campaign.

NOT_EVALUATED

VG-009REC-001 overall scientific disposition

The dossier may be stronger than CONDITIONAL only after the core theory, representative atomistic parameterization, and quantitative validation gates are all adequately supported.

The framework has real mathematical and atomistic checkpoint evidence, while representative interface parameterization and quantitative experimental validation remain incomplete or not evaluated in this public slice.

CONDITIONAL

Limitations & uncertainty

Known boundaries remain visible

LIM-001

Interface-state representativeness

The current atomistic evidence does not yet establish a statistically or chemically complete ensemble for the disordered amorphous Si/SiO₂ interface.

Impact: Quantitative state populations, transition rates, and derived macroscopic parameters remain conditional.
Resolution: Expand interface sampling, classify states consistently, and perform sensitivity/convergence analysis before accepting parameterization.

LIM-002

DFT evidence is supporting evidence

Reference DFT calculations are used to support and eventually parameterize the theory; they are not standalone proof of the macroscopic framework.

Impact: A completed calculation cannot by itself promote the overall theory disposition to PASS.
Resolution: Maintain separate atomistic, model-consistency, parameterization, and experimental validation gates.

LIM-003

Public provenance is intentionally partial

The public site does not expose every retained local/private research artifact, full path, or unpublished intermediate result.

Impact: Some evidence is represented by public summaries until it is reviewed for publication and imported with exact hashes/locators.
Resolution: Publish exact source revisions, hashes, and selected artifacts only after they are verified and appropriate for public release.

Open issues / next experiments

Unresolved work is not disguised as completion

PUBLICATION HOLDDetailed research next-steps are retained in the private research record.

0 structured open issues exist in REC-001, but none is cleared for public disclosure in this revision.

Provenance & reproducibility

What can be traced today

Research authorityStateResolvedOxidation_DFT

Access: PRIVATE_OR_LOCAL
Exact ref: NOT ASSERTED

The website repository does not currently have connector access to the retained SRIOT research repository. Exact current source SHA is therefore left null rather than guessed.

Software

CP2K 2026.2First-principles calculations and atomistic reference work

Integrity practices

Versioned Git checkpoints and tags where available.
SHA256 manifests for selected input/result campaigns.
Source-file and basis/potential provenance retained for CP2K data.
Explicit PASS / CONDITIONAL / FAIL / NOT_EVALUATED decision gates.
No advancement from execution success directly to scientific acceptance.

Environment

Ubuntu 24.04 / WSL2 used for retained CP2K work.
Research records preserve explicit failed/invalid run states rather than silently replacing them with successful reruns.

Reproducibility boundary

REC-001 v0.1.0 is a public vertical slice. Exact retained artifacts, hashes, and current research source revision will be added only when re-read from the source repository and cleared for publication; absent fields are left absent rather than reconstructed from memory.

Disclosure policyDefault deny

Scientific stateCONDITIONAL

Publication boundary

REC-001 is rendered in pre-publication safe mode. Scientific validity and publication clearance are independent states. Any record not explicitly CLEARED remains HOLD_FOR_PAPER and is redacted from the public-facing dossier view by default.

References & related artifacts

Only cleared locators are listed

REF-001Retained SRIOT Revision A / checkpoint record

StateResolvedOxidation_DFT research repository

Primary internal research record for the public summary. Exact public artifact locator to be added after source import.

Revision history

Accepted records are revised, not silently overwritten

REV-0001v0.1.02026-08-18

Initial public vertical slice. Structures existing theory and retained calculation checkpoints into claim/evidence/gate form. Introduces no new scientific result and deliberately leaves unverified source revisions and quantitative conclusions unasserted.

Source revision: Not asserted
Supersedes: Initial public revision

In scope

Out of scope

Declared assumptions

SRIOT represents oxidation through explicit interfacial states and transitions coupled to transport/reaction–diffusion, rather than reducing the interface to one undifferentiated kinetic rate.

The current DFT campaign provides reference and sanity-check evidence, but does not yet establish a quantitatively complete amorphous Si/SiO₂ interface parameterization.

The Deal-Grove Oxidation Model [1]Reference [1]Deal, B. E., & Grove, A. S. (1965). General Relationship for the Thermal Oxidation of Silicon. Journal of Applied Physics, 36(12), 3770–3778.View source ↗

Interface-state representativeness

DFT evidence is supporting evidence

Public provenance is intentionally partial

The Deal-Grove Oxidation Model ^[1]