Physical chemistry chemical physics : PCCP
Carbon and oxygen segregation at the UN(010)/U3Si2(001) interface: insights from first-principles calculations.
Liu Xi, Yuanyuan Wang, Jiajun Zhao, Jijun Zhao
Published: 202510.1039/d5cp02375k
Abstract
The atomic structure and chemistry of hetero-phase interfaces in the UN-U3Si2 composite, influenced by impurity segregation, are critical to its macroscopic performance in advanced nuclear fuel applications. Using first-principles calculations, we sy…
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