Hong-Bo Zhou

Investigating behaviours of hydrogen in a tungsten grain boundary by first principles: from dissolution and diffusion to a trapping mechanism

We have investigated the dissolution, segregation and diffusion of hydrogen (H) in a tungsten (W) grain boundary (GB) using a first-principles method in order to understand the GB trapping mechanism of H. Optimal charge density plays an essential role in such a GB trapping mechanism. Dissolution and segregation of H are directly associated with the optimal charge density, which can be reflected by the H solution and segregation energy sequence for the different interstitial sites. To occupy the optimal-charge-density site, H can be easily trapped by the W GB with the solution and segregation energy of −0.23 eV and −1.11 eV, respectively. Kinetically, such a trapping is easier to realize due to the much lower diffusion barrier of 0.13–0.16 eV from the bulk to the GB in comparison with the segregation energy, suggesting that it is quite difficult for the trapped H to escape out of the GB. However, the GB can hold no more than 2 H atoms because the isosurface of optimal charge density almost disappears with the second H atom in, leading to the conclusion that H2 molecule and thus H bubble cannot form in the W GB. Taking into account the lower vacancy formation energy in the GB as compared with the bulk, we propose that the experimentally observed H bubble formation in the W GB should be via a vacancy trapping mechanism.

A review of modelling and simulation of hydrogen behaviour in tungsten at different scales

Tungsten (W) is considered to be one of the most promising plasma-facing materials (PFMs) for next-step fusion energy systems. However, as a PFM, W will be subjected to extremely high fluxes of low-energy hydrogen (H) isotopes, leading to retention of H isotopes and blistering in W, which will degrade the thermal and mechanical properties of W. Modelling and simulation are indispensable to understand the behaviour of H isotopes including dissolution, diffusion, accumulation and bubble formation, which can contribute directly to the design, preparation and application of W as a PFM under a fusion environment. This paper reviews the recent findings regarding the behaviour of H in W obtained via modelling and simulation at different scales.

Theoretical strength and charge redistribution of fcc Ni in tension and shear

We employ a first-principles total-energy method to investigate the theoretical tensile and shear strengths of fcc Ni systematically. The theoretical tensile strengths are shown to be 36.1, 10.5 and 34.1 GPa in the [001], [110] and [111] directions, respectively. We indicate that [110] is the weakest direction due to the formation of an instable bct ‘phase’ in the tensile process. The theoretical shear strengths are, respectively, 5.1 and 15.8 GPa in the ‘easy’ and ‘hard’ directions in the {111}� 112� slip system, and 6.4 GPa in the {111}� 110� slip system. Both the tensile and the shear strengths are consistent with either experimental or theoretical values. The different shear strengths in the ‘easy’ and ‘hard’ directions originate from the different charge redistribution under the shear strain. The shear strain along the ‘easy’ direction of [112] results in a charge distributed in the � 001� which forms a directional bond, while the strain along the ‘hard’ direction of [112] makes the charge extend to the whole {111} interlayers. (Some figures in this article are in colour only in the electronic version)

Dissolution, diffusion and permeation behavior of hydrogen in vanadium: a first-principles investigation.

Employing a first-principles method, we have studied the stability, diffusivity, and permeation properties of hydrogen (H) and its isotopes in bcc vanadium (V). A single H atom is found to favor the tetrahedral interstitial site (TIS) in V. The charge density distribution exhibits a strong interaction between H and its neighbor V atoms. Analysis of DOS and Bader charge reveals that the occupation number of H-induced low energy states is directly associated with the stability of H in V. Further, H is shown to diffuse between the neighboring TISs with a diffusion barrier of 0.07 eV. Diffusion coefficients and permeabilities of H isotopes in V are estimated with empirical theory. At a typical temperature of 800 K, the diffusion coefficient and the permeability of H are 2.48 × 10(-4) cm(2) s(-1) and 2.19 × 10(-9) mol m(-1) s(-1) Pa(- 1/2), respectively.

Effects of hydrogen on a tungsten grain boundary: A first-principles computational tensile test

Abstract A first-principles computational tensile test has been preformed to investigate the effects of hydrogen on a tungsten grain boundary. It has been found that the maximum ideal tensile strength of the tungsten grain boundary with hydrogen atom segregation was 32.85 GPa, which was about 9% lower than that of the clean tungsten grain boundary (36.23 GPa). This indicated that the theoretical strength of the tungsten grain boundary became weaker in the presence of the hydrogen atom. Atomic configuration analysis showed that the grain boundary fracture was caused by the interfacial bond breaking. The Griffith fracture energy was calculated to be 161 meV/A 2 (2.58 J/m 2 ) and 155 meV/A 2 (2.48 J/m 2 ) for the tungsten grain boundary without and with the hydrogen atom segregation, respectively. The solution energy of the hydrogen atom in a fracture free surface was −0.31 eV, which was 0.08 eV lower than that of the hydrogen atom in a tungsten grain boundary. This indicated that hydrogen was a grain boundary embrittler according to the Rice-Wang thermodynamic theory. The Bader charge analysis suggested that the physical origin for hydrogen-induced embrittlement was the charge transfer induced by hydrogen in the tungsten grain boundary.

Dissolution and diffusion properties of carbon in tungsten

We have investigated the structure, solution and diffusion behavior of carbon (C) in tungsten (W) based on first-principles calculations. The single C atom is energetically favorable sitting at the octahedral interstitial site (OIS) with a solution energy of 0.78 eV in W. Double C atoms tend to be paired up at the two neighboring OISs along the (210) direction with a distance of ∼ 3.57 Å and a binding energy of + 0.50 eV. This suggests that a positive attractive interaction between C atoms exists, which might lead to a local higher concentration of C in W and form carbide. Kinetically, the C and vacancy diffusion co-efficients as a function of temperature have been determined, and are 1.32 × 10(-19) m(2) s(-1) and 3.11 × 10(-23) m(2) s(-1) at a typical temperature of 600 K, respectively.

Effects of O in a binary-phase TiAl?Ti3Al alloy: from site occupancy to interfacial energetics

We have investigated site occupancy and interfacial energetics of a TiAl-Ti(3)Al binary-phase system with O using a first-principles method. Oxygen is shown to energetically occupy the Ti-rich octahedral interstitial site, because O prefers to bond with Ti rather than Al. The occupancy tendency of O in TiAl alloy from high to low is α(2)-Ti(3)Al to the γ-α(2) interface and γ-TiAl. We demonstrate that O can largely affect the mechanical properties of the TiAl-Ti(3)Al system. Oxygen at the TiAl-Ti(3)Al interface reduces both the cleavage energy and the interface energy, and thus weakens the interface strength but strongly stabilizes the TiAl/Ti(3)Al interface with the O(2) molecule as a reference. Consequently, the mechanical property variation of TiAl alloy due to the presence of O not only depends on the number of TiAl/Ti(3)Al interfaces but also is related to the O concentration in the alloy.

First-principles characterization of the anisotropy of theoretical strength and the stress-strain relation for a TiAl intermetallic compound.

We perform first-principles computational tensile and compressive tests (FPCTT and FPCCT) to investigate the intrinsic bonding and mechanical properties of a γ-TiAl intermetallic compound (L 1(0) structure) using a first-principles total energy method. We found that the stress-strain relations and the corresponding theoretical tensile strengths exhibit strong anisotropy in the [001], [100] and [110] crystalline directions, originating from the structural anisotropy of γ-TiAl. Thus, γ-TiAl is a representative intermetallic compound that includes three totally different stress-strain modes. We demonstrate that all the structure transitions in the FPCTT and FPCCT result from the breakage or formation of bonds, and this can be generalized to all the structural transitions. Furthermore, based on the calculations we qualitatively show that the Ti-Al bond should be stronger than the Ti-Ti bond in γ-TiAl. Our results provide a useful reference for understanding the intrinsic bonding and mechanical properties of γ-TiAl as a high-temperature structural material.

First-principles investigation of site preference and bonding properties of alloying element in TiAl with O impurity

We have investigated site preference and bonding properties of alloying elements including Nb, Mo, Ni and Ag in TiAl with O impurity using a first-principles method based on the density functional theory. We found that the preferable sites for O are the Ti-rich octahedral interstitial ones, while those for the alloying elements are the substitutional ones. Among these elements which are beneficial to improve the mechanical properties of TiAl, Ni and Ag occupy the Al sites, while Nb and Mo occupy the Ti sites. We demonstrate that the presence of O alters the site preference of these alloying elements in TiAl, making these elements prefer to substitute Al that is the first nearest neighbor of O, because O prefers to bond with Ti rather than Al. We suggest that, according to the local density of states results, O can be deleterious to the ductility of TiAl with Nb and Mo, but has little effect on that of TiAl with Ni and Ag.

Critical concentration for hydrogen bubble formation in metals.

Employing a thermodynamic model with previously calculated first-principle energetics as inputs, we determined the hydrogen (H) concentration at the interstitial and monovacancy as well as its dependence on temperature and pressure in tungsten and molybdenum. Based on this, we predicted the critical H concentration for H bubble formation at different temperatures. The critical concentration, defined as the value when the concentration of H at a certain mH-vacancy complex first became equal to that of H at the interstitial, was 24 ppm/7.3 GPa and 410 ppm/4.7 GPa at 600 K in tungsten and molybdenum in the case of a monovacancy. Beyond the critical H concentration, numerous H atoms accumulated in the monovacancy, leading to the formation and rapid growth of H-vacancy complexes, which was considered the preliminary stage of H bubble formation. We expect that the proposed approach will be generally used to determine the critical H concentration for H bubble formation in metals.