Replication Data for: First-Principles Near-Neutral Low-Activation Refractory Alloys for Fusion Plasma-Facing Components: Formation-Energy Screening and Entropy-Stabilized Composition-of-Matter Design
Year: 2026
Type: dataset
Abstract: Replication data for the paper First-Principles Near-Neutral Low-Activation Refractory Alloys for Fusion Plasma-Facing Components: Formation-Energy Screening and Entropy-Stabilized Composition-of-Matter Design (Kronos Fusion Energy 2026 Publication Series, paper 2.46), published at doi:10.5281/zenodo.22645744. Abstract of the paper. Structural and plasma-facing alloys that activate little and clear their radiological classification within a human lifetime are a hard requirement for a compact fusion breeder and the natural home of composition-of-matter design. We report a first-principles screen of refractory multi-principal-element alloys for the first-wall, divertor, breeder-blanket, and direct-energy-converter (DEC) electrode roles of the Hyperion compact spherical-tokamak breeder (design point Q=3.076, P_ fus=85.04, I_p=9.66, negative triangularity δ=-0.30, B_0=8, elongation κ=2.0, R_0=1.20, aspect ratio A=2.5, centrepost peak field 16.84), where the first wall accumulates 18.85dpa per full-power year. A machine-learned interatomic potential (CHGNet) screens a 7500-composition space and returns eight leads that we confirm by plane-wave density-functional theory (DFT; Quantum ESPRESSO, PBE) on special-quasirandom-structure (SQS) cells. The confirmed lead compositions are near-neutral in formation energy relative to their body-centred-cubic elemental references: the divertor alloy Cr_1Ta_5Ti_3V_3W_4 at +0.015 eV/atom (two independent codes agree, +0.0147 and +0.016), the first-wall alloy Cr_1Ta_4Ti_5V_3W_3 at +0.007, an equiatomic W–Ta–V–Ti refractory high-entropy candidate at +0.003, and a blanket alloy at +0.021 eV/atom; a tantalum-free sub-family chosen to remove the long-lived activation tail spans -0.002 to -0.015 eV/atom. What this dataset contains data/key_values.csv and data/anchors.json: the frozen design-point values quoted in the paper (symbol, value, unit, provenance), in machine-readable form. data/verification.csv: the validator gates the paper cites, each with its verdict and a link to a live recompute page. figures/: the figures from the paper, as vector PDF, with an inventory. low-activation-alloys.data-methods.pdf: methods, the computational codes used, and the full value table. data/data_dictionary.md: column definitions. Every value is a frozen design-point number that is independently re-run and recorded in the Kronos Physics De-Risking Register (doi:10.5281/zenodo.22645689). The paper itself is not duplicated here; read it at the DOI above.
Source: Harvard Dataverse
DOI: 10.7910/dvn/tysets
Author: Ford, P I
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7214620231