Effect of Impurity Hydrogen Atoms on the Energy Characteristics of Ni, Al, and Ni3Al Crystal Lattices
УДК 94(47):379.822
Abstract
This work contains a comprehensive study of the effect of mechanical deformation of the crystal lattice and the presence of embedded hydrogen atoms on the energy stability of the crystal structures of Ni, Al, and Ni3Al intermetallic compounds. Due to their properties, such materials are key components in advanced technologies, including hydrogen energy, aerospace, and nuclear industries. These materials are subjected to both mechanical stress and exposure to hydrogen under operating conditions that can lead to critical changes in their structural integrity and mechanical strength, for example, through the phenomenon of hydrogen embrittlement. Changes of the lattice potential energy under elastic deformation within the range of 1-5 % are analyzed in detail using the method of molecular dynamics. The effect of hydrogen atoms placed in tetrahedral and octahedral pores is investigated. A quantitative difference in how the potential energy being affected by hydrogen atoms placed in tetrahedral and octahedral voids is found.
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