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Rothchild, Eric Wilson

Publications and source records attributed to Rothchild, Eric Wilson.

8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The Energetics of He Bubble Nucleation

In this project we considered the initial stages of helium bubble nucleation via the proposed mechanism of self-interstitial atom nucleation. By calculating the energy barrier to self-interstitial atom nucleation in a range of Fe-Ni-Cr alloys we identified the most important energetic contributions to the phenomenon: the Frenkel-pair energy barrier in the absence of helium and the difference of insertion energy for a He cluster into a perfect lattice and vacancy. From this observation, we developed a simple model of helium-assisted self-interstitial atom nucleation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ab initio property predictions of quinary solid solutions using small binary cells

The Set of Small Ordered Structures (SSOS) approach is an ab initio technique for modelling random solid solutions in which many small structures are averaged so that their correlation functions match those of a desired composition. SSOS has been shown to be effective in reducing the cost of density functional theory calculations relative to other well-known techniques such as cluster expansions and special quasirandom structures for modelling solid solutions. Here in this work, we demonstrate that SSOS’s can be constructed using cells with only a subset of elements while still accurately modelling multi-component systems. Specifically, we show that small binary cells can effectively model two quinary high entropy alloys – NbTaTiHfZr and MoNbTaVW – accurately capturing properties such as formation energy, lattice parameters, elastic constants, and root-mean-square atomic displacements. Overall, this insight is useful for those looking to construct databases of such small structures for predicting the properties of multi-component solid solutions, as it greatly decreases the number of structures that needs to be considered.

36 MATERIALS SCIENCE↗