Relationship between the Behavior of Hydrogen and Hydrogen Bubble Nucleation in Vanadium

Abstract

Hydrogen plays a significant role in the microstructure evolution and macroscopic deformation of materials, causing swelling and surface blistering to reduce service life. In the present work, the atomistic mechanisms of hydrogen bubble nucleation in vanadium were studied by first-principles calculations. The interstitial hydrogen atoms cannot form significant bound states with other hydrogen atoms in bulk vanadium, which explains the absence of hydrogen self-clustering from the experiments. To find the possible origin of hydrogen bubble in vanadium, we explored the minimum sizes of a vacancy cluster in vanadium for the formation of hydrogen molecule. We show that a freestanding hydrogen molecule can form and remain relatively stable in the center of a 54-hydrogen atom saturated 27-vacancy cluster.

First-principles insights into hydrogen trapping in interstitial-vacancy complexes in vanadium carbide

“…Furthermore, as the number of H atoms increases, the optimal charge density surface area available for H atoms to occupy will decrease. Su 37 believed that at least 27-vacancy clusters are required to form stable H molecules due to the weak attraction between H atoms in vanadium. The above studies discuss the mechanism of hydrogen in pure metals, where the charge mechanism can be well adapted to pure metals due to the relatively simple chemical environment at the trapping site.…”

First-Principle and Atomistic Modelling in Materials Science

“…The present Special Issue provides a collection of ten articles [ 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 ] and a letter [ 11 ] in which mainly DFT calculations are employed in order to investigate structural, electronic, mechanical and thermal properties. In these papers, well-established computational methods are used to study various properties of potentially promising new materials [ 3 , 4 ] as well as materials interfaces/grain boundaries and their effect on the mechanical behavior [ 8 , 9 , 10 , 11 ].…”

“…The property of the interface between graphene and Al 3 C 4 is determined in Reference [ 11 ]. Furthermore, the behavior, role and influence of intrinsic defects [ 1 , 5 , 6 ] and foreign atoms [ 2 , 6 , 7 ] are investigated, which are traditional topics in computational materials science. The behavior of hydrogen in metals is important for nuclear fusion and also for accelerator-based neutron sources [ 2 , 6 ].…”

“…Furthermore, the behavior, role and influence of intrinsic defects [ 1 , 5 , 6 ] and foreign atoms [ 2 , 6 , 7 ] are investigated, which are traditional topics in computational materials science. The behavior of hydrogen in metals is important for nuclear fusion and also for accelerator-based neutron sources [ 2 , 6 ]. On the other hand, the role of vacancies [ 1 ], self-interstitials [ 5 ] and halide atoms [ 7 ] on structural and electronic properties of CeO 2 [ 1 ], GaN [ 5 ], and CsPb(Br 1−x Cl x ) 3 [ 7 ] is investigated.…”