10.1016/j.mtla.2025.102606">
 

A first-principles investigation of the early-stage oxidation in two Σ3 tungsten grain boundaries

Document Type

Article

Publication Date

11-15-2025

Abstract

Impurities at the grain boundary (GB) can result in the weakening of local structures possibly leading to fracture. This work uses first-principle calculations to study the effect of interstitial oxygen (O) on two tungsten (W) symmetric tilt GBs – the Σ3 [110](112) and Σ3 [110](111). Solution energy calculations show that O is thermodynamically driven towards the GB. Migration energy analysis indicates that O must overcome large energy barriers to exit the GB, effectively trapping interstitial O at these sites. The strength of both GBs studied here was found to monotonically decrease with increasing oxygen coverage up to the point of oxide precipitation. This work found that the work of separation of a W Σ3(112) and a W Σ3(111) GB decreased by a factor of two from a pure GB to a W(112)/WO3(001) and W(111)/WO3(001) interface respectively, potentially making these regions the most vulnerable to cracking. Finally, our computations on the initial phase of the oxide growing on a metal substrate demonstrated that the crystalline oxide was thermodynamically more favorable than the amorphous oxide when two or more oxide layers existed. Establishing these structure-property relationships may help provide some insight into engineering improved structural materials. Abstract © Elsevier.

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Comments

This subscription-access article was published online as an article of Materialia in November 2025 ahead of inclusion in the December 2025 issue.

Source Publication

Materialia (eISSN 2589-1529)

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