2026-10-14T00:53:32Z https://www.scidb.cn/oai

10.57760/sciencedb.j00203.00090 2026-07-13T10:10:18Z

2026-07-13 First-principles study on hydrogen diffusion behavior at AlCrTaTiZr/AlCrTaTiZrN₅ composite interface doi:10.57760/sciencedb.j00203.00090 en Understanding the microscopic diffusion mechanism of hydrogen at the high-entropy alloy/nitride composite interface under extreme nuclear environment is crucial for researching hydrogen permeation resistance and radiation protection design. In this work, the special quasi-random structure (SQS) method was employed to construct supercell models of AlCrTaTiZr high-entropy alloy and AlCrTaTiZrN₅ high-entropy nitride. The optimal crystal planes and equilibrium interface spacing were screened based on surface energies and interface separation energies, thereby establishing a stable AlCrTaTiZr/AlCrTaTiZrN₅ composite interface. The interstitial site occupancy, solution energy, and cross-interface diffusion barrier of hydrogen atoms were systematically investigated using first-principles calculations. The results indicate that hydrogen atoms preferentially occupy octahedral interstitial sites in the nitride ceramic layer, whereas they tend to occupy tetrahedral interstitial sites in the alloy layer. In the interface region, the solution energies of hydrogen are entirely positive, suggesting that hydrogen segregation or retention is thermodynamically unfavorable. Furthermore, climbing-image nudged elastic band (CI-NEB) calculations confirm that the resistance to hydrogen diffusion is larger in the ceramic layer. Specifically, the migration barrier reaches a peak diffusion barrier of 0.54 eV when hydrogen diffuses from the ceramic layer across into the interface, demonstrating a significant blocking effect of the composite interface on hydrogen transport. This study verifies the pronounced hindering effect of the high-entropy composite interface on hydrogen diffusion from an atomic scale, providing a theoretical foundation for designing hydrogen permeation resistant materials. high-entropy alloy; composite interface; first-principles; hydrogen diffusion Marvin Liu Xiantao Li Tianxu Xi Xiaochong Ling Yongsheng Shan Qing Shi Chao Jia Wenbao EMBARGO https://creativecommons.org/publicdomain/zero/1.0/ dataset Science Data Bank