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DFT & First Principles engineering visual
Computational Materials · Level 3 Engineering Gateway

DFT & First Principles

Electronic structure, bonding, intrinsic properties and candidate screening.

Dedicated daughter gatewayE0–E5 evidence controlledA0–A5 availability controlled
WEB-MAT Revision 1.0 · Phase 20 release candidate
qualitative architecture; numerical claims remain source-gated

Selection & Design Role

Electronic structure, bonding, intrinsic properties and candidate screening. Selection must remain tied to exact material identity, architecture, process state and service environment.

Processing & Integration

Manufacturing route, constituent condition, interfaces, joining or consolidation state, defects and quality controls remain part of the engineering record.

Environment & Degradation

Temperature, chemistry, radiation, vacuum, moisture, cyclic loading, aging and other relevant degradation drivers are tracked as configuration-dependent conditions.

Verification & Qualification

Property values require units, specimen/process condition, test method, source provenance, evidence level, maturity and application-specific acceptance criteria.

Control areaRequired content
Material identityExact composition, grade, constituent architecture, product form and supplier designation where applicable.
Process / conditionManufacturing route, heat treatment or cure, consolidation, surface state, porosity/defect state and relevant history.
Performance fieldsOnly source-supported property values with units, temperature/environment and test basis; no rendering-derived design data.
Failure / degradationRelevant fracture, fatigue, creep, wear, oxidation, corrosion, aging, interface or environment-driven mechanisms.
Evidence / availabilityE0–E5 evidence grade and A0–A5 availability state retained with source provenance and maturity controls.
dedicated daughter gateways
CALPHAD & Thermodynamics visual

CALPHAD & Thermodynamics

Phase stability, thermodynamic assessments and multicomponent design.

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Phase Diagrams & Equilibria visual

Phase Diagrams & Equilibria

Binary, ternary and multicomponent phase relationships.

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Molecular Dynamics visual

Molecular Dynamics

Atomistic dynamics, interfaces, transport and defect studies.

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Multiscale Modeling visual

Multiscale Modeling

Connections among atomistic, microstructural and component scales.

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Level 3dedicated topic page
E0–E5evidence model
A0–A5availability model
Rev 1.0Phase 20 RC