Boron diffusion in bcc-Fe studied by first-principles calculations

The diffusion mechanism of boron in bcc-Fe has been studied by first-principles calculations. The diffusion coefficients of the interstitial mechanism, the B–monovacancy complex mechanism, and the B–divacancy complex mechanism have been calculated. The calculated diffusion coefficient of the interstitial mechanism is D_0= 1.05 ×10~(-7)exp(-0.75 e V/k T) m~2· s~(-1), while the diffusion coefficients of the B–monovacancy and the B–divacancy complex mechanisms are D_1= 1.22 × 10~(-6)f1exp(-2.27 e V/k T) m~2· s~(-1)and D_2≈ 8.36 × 10~(-6)exp(-4.81 e V/k T) m~2· s~(-1), respectively. The results indicate that the dominant diffusion mechanism in bcc-Fe is the interstitial mechanism through an octahedral interstitial site instead of the complex mechanism. The calculated diffusion coefficient is in accordance with the reported experiment results measured in Fe–3%Si–B alloy(bcc structure). Since the non-equilibrium segregation of boron is based on the diffusion of the complexes as suggested by the theory, our calculation reasonably explains why the non-equilibrium segregation of boron is not observed in bcc-Fe in experiments.     

Direct characterization of boron segregation at random and twin grain boundaries

Boron distribution at grain boundaries in hot-deformed nickel is directly characterized by the time-of-flight secondary ion mass spectrometry. The segregations of boron are observed at both the random and twin grain boundaries. Two types of segregations at random grain boundaries are observed. The first type of segregation has a high intensity and small width. Its formation is attributed to the incorporating of dislocations into the moving grain boundaries. The second type of segregation arises from the cooling induced segregation at the dislocations associated with the grain boundaries. The segregation at twin boundary is similar to the second type of segregation at random grain boundaries.     

Improvement of the determination of hydrogen content in a multicomponent sample by D—T generator

If a D T generator is used as a neutron source to simultaneously measure the content of carbon, hydrogen and oxygen in a multicomponent sample by NIPGA （Neutron Induced Prompt Gamma-ray Analysis）, the 14 MeV neutron flux can be regarded as a constant value. The relationship between the production of the hydrogen characteristic gamma-rays and its content is nonlinear. In this paper, we use MCNP （Monte Carlo N-Particle Transport code） to simulate the relationship and analyze it. In practical measurement of the characteristic gamma-ray, it＇s impossible to get the net count. Therefore, we use the experiment to obtain the relationship between the hydrogen content and the total count of its characteristic gamma-rays. If we use the relationship combined with the simulation result to calculate the hydrogen content, the metrical precision can be much increased. The deviation of hydrogen content between NIPGA and chemical analysis is less than 0.25%, which meets the requirement of coal industry.