Yue-Lin Liu

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.

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.

First-principles energy and vibration spectrum simulations of Cr/V interacting with H in W-based alloy in a fusion reactor

ABSTRACT We perform first-principles total energy and vibration spectrum calculations to study the effect of Cr/V on the H formation and diffusion at temperature range 300–2100 K in dilute W–Cr/W–V alloy. Temperature and H chemical potential are two important factors to affect the H formation energy and migrating energy. The H formation energy referring to the static/temperature-dependent H chemical potential decreases/increases with the temperature. At each given temperature, the presence of Cr in W reduces the H formation energy, while the existence of V in W has little effect on the H formation energy. The diffusion energy barrier and pre-exponential factor strongly depend on the temperature and increase with the temperature from 300 to 2100 K. Both Cr and V additions in W has a large consequences on H migrating energy. The energy barriers at any given temperature can be reduced by ∼0.05 and 0.10 eV in W–Cr and W–V alloys, respectively. The current study reveals that vibration free energy plays a decisive role in the formation energy and migrating energy of H with the temperature, while the thermal expansion energy has little influence on the H formation energy and migrating energy with the temperature.

A comparative investigation of the behaviors of H in Au and Ag from first principles

Hydrogen (H) is a common impurity in metals and has a significant effect on their purification, even at concentrations of only a few parts per million. Here we present a comparative analysis of the behaviors of H in Au and Ag based on first-principles calculations. In bulk Au and Ag, the results demonstrate that the tetrahedral position is energetically more stable for a single H atom than the octahedral site. The concentration of H dissolving in the interstitial sites as a function of temperature is calculated in both metals. To characterize the dynamic behaviors, in bulk Au and Ag we determine the theoretical diffusivity and permeation of H, which are in quantitative agreement with the experimental data. Further, we investigate the role of vacancy on the formation of the H n –vacancy (H n V) via a clustering reaction. One vacancy can accommodate up to 9 H atoms in Au and capture as many as 7 H atoms in Ag. The H2 molecule in the vacancy is energetically unstable in both metals. These research results will provide a very useful reference for the refinement of Ag/Au as noble metals in industry.