Zheng Weilong, Wu Liangliang, Shuai Qilin, Li Zhaoqiang, Wang Haoqi, Fu Wei, Jiang Zhenxiong, Zhao Chuang, Hua Qingsong
School of Physics and Astronomy, Beijing Normal University, Beijing 100091, China.
Laboratory of Beam Technology and Energy Materials, Advanced Institute of Natural Sciences, Beijing Normal University, Zhuhai 519087, China.
Nanomaterials (Basel). 2024 Aug 26;14(17):1391. doi: 10.3390/nano14171391.
To investigate hydrogen behaviors in the high-entropy alloy AlCrTiNiV, density functional theory and transition state theory were used to explore the molecular H2 absorption and dissociation and the atomic H adsorption, diffusion, and penetration progress. The H2 molecule, where the H-H band is parallel to the surface layer, is more inclined to absorb on the top site of the Ti atom site of first atomic layer on the AlCrTiNiV surface, then diffuse into the hollow sites, through the bridge site, after dissociating into two H atoms. Atomic H is more likely to be absorbed on the hollow site. The absorption capacity for atomic H on the surface tends to decline with the increase in H coverage. By calculating the energy barriers of atomic H penetration in AlCrTiNiV, it was indicated that lattice distortion may be one important factor that impacts the permeation rate of hydrogen. Our theory research suggests that high-entropy alloys have potential for use as a hydrogen resistant coating material.
为了研究高熵合金AlCrTiNiV中的氢行为，采用密度泛函理论和过渡态理论来探究分子H₂的吸收和解离以及原子H的吸附、扩散和渗透过程。H-H键平行于表层的H₂分子更倾向于吸附在AlCrTiNiV表面第一原子层Ti原子位置的顶位，然后解离成两个H原子后，通过桥位扩散到中空位。原子H更易吸附在中空位。随着H覆盖度的增加，表面对原子H的吸附能力趋于下降。通过计算原子H在AlCrTiNiV中的渗透能垒，表明晶格畸变可能是影响氢渗透速率的一个重要因素。我们的理论研究表明，高熵合金有潜力用作抗氢涂层材料。
