Atomistic modeling of lanthanide diffusion in refractory body-centered cubic molybdenum

Journal Article · Thu Feb 05 00:00:00 EST 2026 · Physical Review Materials

DOI:https://doi.org/10.1103/dwv7-2fz2· OSTI ID:3024386

Ke, Jia-Hong ^[1]; Song, Rongjie ^[1]

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1. Idaho National Laboratory

Lanthanide fission products can strongly interact with candidate cladding alloys, but their transport properties in refractory metals remain poorly understood. In this work, we investigate the atomic-scale diffusion behavior of La, Ce, Pr, and Nd in body-centered cubic (bcc) molybdenum, a potential candidate for advanced nuclear cladding. Self-consistent mean-field transport modeling is performed to evaluate the fission product transport and vacancy mobility, informed by first-principles and nudged elastic band calculations of vacancy formation energies, migration barriers, and solute–vacancy binding characteristics. Compared with bcc Fe, lanthanide solutes in bcc Mo exhibit slower tracer diffusion due to higher vacancy formation and migration energies. Furthermore, the calculations reveal that the influence of fission products on migration barriers in bcc Mo are not as extensive in range compared to bcc Fe. Among the studied lanthanides, La exhibits the strongest vacancy binding while also being the fastest diffuser in Mo. These findings highlight how refractory bcc alloys can reduce fission product infiltration, offering valuable insight into the development of durable cladding systems for advanced reactors.

• Research Organization: Idaho National Laboratory (INL), Idaho Falls, ID (United States)
• Sponsoring Organization: USDOE Office of Nuclear Energy (NE)
• Grant/Contract Number: AC07-05ID14517
• OSTI ID: 3024386
• Report Number(s): INL/JOU-25-87855
• Journal Information: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 2 Vol. 10
• Country of Publication: United States
• Language: English

Related Subjects

36 - MATERIALS SCIENCE
97 - MATHEMATICS AND COMPUTING
density functional theory
diffusion
fission products
migration barrier
molybdenum
refractory alloys
vacancy binding