First-Principles and Thermodynamic Simulation of Elastiс Stress Effect on Energy of Hydrogen Dissolution in Alpha Iron
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Mobile hydrogen, when dissolving in metals, redistributes due to the density gradients and elastic stresses, and enables destruction processes or phase transformations in local volumes of a solvent metal. It is rather important in solid state physics to investigate these interactions. The first-principle calculations performed in terms of the density functional theory, are used for thermodynamic simulation of the elastic stress effect on the energy of hydrogen dissolution in α-Fe crystal lattice. The paper presents investigations of the total energy of Fe–H system depending on the lattice parameter. As a result, the relation is obtained between the hydrogen dissolution energy and stress. A good agreement is shown between the existing data and simulation results. The extended equation is suggested for the chemical potential of hydrogen atom in iron within the local stress field. Two parameters affecting the hydrogen distribution are compared, namely local stress and phase transformations.
Keywordsfirst-principle calculation dissolution energy stress effect Fe–H flake phase transformation
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- 1.M. A. Shtremel’, Strength of Alloys. Pt. II: Lattice Defects [in Russian], MISiS, Мoscow (1997).Google Scholar
- 2.G. Alefeld and J. Völkl (Eds.), Hydrogen in Metals [Russian translation], Mir, Мoscow (1981).Google Scholar
- 3.Y. Fukai, The Metal-Hydrogen System. Heidelberg, Springer Verlag, Berlin (2005).Google Scholar
- 4.P. V. Gel'd and R. A. Ryabov, Hydrogen in Metals and Alloys [in Russian], Metallurgiya, Мoscow (1974).Google Scholar
- 5.D. A. Mirzaev, A. D. Shaburov, and A. O. Chernyavskii, Vestnik Yuzhno-Ural'skogo gosudarstvennogo universiteta. Ser. Metallurgiya, 14, No. 3, 40–45 (2014).Google Scholar
- 10.M. A. Shtremel’, Strength of Alloys. Pt. II: Lattice Defects [in Russian], MISiS, Мoscow (1999)Google Scholar
- 11.J. C. M. Li, R. A. Oriani, and L. S. Darken, Z. Phys. Chem. Neue Folge, No. 49, 271–290 (5cy).Google Scholar