1.DFT & First Principles
Electronic structure, bonding, intrinsic properties and candidate screening.
Open Topic →Batch 04 · Cross-Cutting Engineering Function
Computational Materials
DFT, CALPHAD, phase equilibria, molecular dynamics, multiscale modeling and materials informatics linked to experimental evidence rather than treated as independent truth.
◇Evidence controlled◎Cross-project▧Engineering focused⬡Phase 1
WEB-MAT Revision 1.0 · Phase 20 release candidate
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2.CALPHAD & Thermodynamics
Phase stability, thermodynamic assessments and multicomponent design.
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6.Materials AI / ML & Informatics
Search, classification, surrogate modeling and evidence-aware informatics.
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8.Digital Material Cards
Controlled digital records, provenance and future allowables architecture.
Open Topic →Engineering Crosswalk Matrix
| Material / Subfamily | Primary Engineering Functions | Environment / Interfaces | Processing / Qualification Focus | Cross-Project Links |
|---|---|---|---|---|
| DFT / first principles | Electronic structure, bonding and intrinsic-property prediction. | Model assumptions, exchange-correlation choice, convergence and idealized structures. | Method, pseudopotential/basis, convergence, validation against experiment. | Crystals · UHTC · Electronics |
| CALPHAD | Thermodynamic consistency and multicomponent phase stability. | Database coverage, assessment quality and extrapolation range. | Database/version control, phase models and experimental cross-checks. | Alloys · Ceramics · Processing |
| Phase-equilibria modeling | Phase fields, transformations and composition windows. | Temperature, pressure, composition and kinetic limitations. | Source diagrams, calculations and experimental validation. | Selection · Processing |
| Molecular dynamics | Atomistic dynamics, diffusion, defects and interfaces. | Potential fidelity, timescale and boundary conditions. | Potential/source provenance, cell size and validation. | Interfaces · Nanotechnology |
| Materials informatics | Search, classification, surrogate models and pattern discovery. | Training-set provenance, bias, uncertainty and domain shift. | Dataset lineage, validation, uncertainty and human review. | Library · All projects |
| Digital material record | Unified material identity, evidence, availability and dependency state. | Version control, conflicting sources and qualification status. | Schema governance, citations, audit trail and release state. | Materials Engineering backbone |
Phase-1 qualitative architecture; property values remain source- and condition-controlled.
Application Domains
Related Gateways & Engineering Functions
Phase-1 evidence boundary. This page is an engineering taxonomy, selection and dependency reference. It does not publish design allowables. Any numerical property promoted later must bind composition or grade, units, temperature/environment, test basis, source, evidence level and commercial availability. Current source-library anchors: MAT-MASTER-TRACKER-001 — Materials Engineering Master Tracker & Cross-Project Engineering Architecture, Rev 0.2 (20 Aug 2026) | Ultra-High Temperature Ceramics: Materials for Extreme Environment Applications — Fahrenholtz, Wuchina, Lee & Zhou, eds. (Wiley / American Ceramic Society, 2014)
Phase 1controlled maturity
E0–E5evidence model
A0–A5availability model
Rev 1.0Batch 06 closure