Using first-principles calculations in combination with Wagner–Schottky and kinetic Monte Carlo methods, the diffusion behaviors of solutes via various vacancy-mediated diffusion mechanisms in L12 γ-Ni3Al were inves...Using first-principles calculations in combination with Wagner–Schottky and kinetic Monte Carlo methods, the diffusion behaviors of solutes via various vacancy-mediated diffusion mechanisms in L12 γ-Ni3Al were investigated. The formation energies of the point defects and the migration energies for solutes were calculated. Adding alloying elements can decrease the defect-formation energies of NiAl, increase the defect-formation energies of AlNi, and have little effect on the formation energy of VNi. The migration energies of solutes are related with the site preference and the diffusion mechanism. The diffusion coefficients of Ni, Al, and solutes were calculated, and the concentration of antisite defects plays a crucial role in the elemental diffusion.展开更多
The behaviour of hydrogen permeation and diffusion in amorphous alloy Ni68Cr7Si8B14Fe3 hasbeen investigated by an ultrahigh vacuum gas permeation technique. A comparison experimentwas carried out between the as-quench...The behaviour of hydrogen permeation and diffusion in amorphous alloy Ni68Cr7Si8B14Fe3 hasbeen investigated by an ultrahigh vacuum gas permeation technique. A comparison experimentwas carried out between the as-quenched and annealed States (400℃/2h) of the amorphousalloy. The results show that, for both states of the amorphous alloy in the temperature rangeof 200～350℃, the diffusivity and permeability of hydrogen are in agreement with Arrheniusrelationship, there does not exist H-trapping effect, and the activation energies of diffusion andpermeation almost keep the same.展开更多
The diffusivity of hydrogen in two Ni3Al alloys (No.1 and No.2) has been measured in the temperature range of 100 degreesC to 420 degreesC using an ultrahigh vacuum gaseous permeation technique. The diffusivity data f...The diffusivity of hydrogen in two Ni3Al alloys (No.1 and No.2) has been measured in the temperature range of 100 degreesC to 420 degreesC using an ultrahigh vacuum gaseous permeation technique. The diffusivity data fall into two segments, in which the hydrogen diffusivity adheres to the Arrhenius form, respectively. From the hydrogen diffusivity, it is conjectured that the hydrogen diffusivity reflects the hydrogen transportation along the grain boundaries at lower temperature and the hydrogen transportation in the lattice at higher temperature. The intergranular fracture of Lit-type intermetallics induced by hydrogen at relative low temperature results from hydrogen transportation along the grain boundaries and not in the lattice.展开更多
We have introduced a 5-parameter Morse function to simulate the pairwise poten-tial and studied the adsorption and diffusion of hydrogen atoms on the Ni low indexsurfaces by pairwise method and satistying results were...We have introduced a 5-parameter Morse function to simulate the pairwise poten-tial and studied the adsorption and diffusion of hydrogen atoms on the Ni low indexsurfaces by pairwise method and satistying results were obtained. In this letter,we further investigate the properties of the adsorption and diffusion of hydrogen at-oms on the Ni (115) stepped surface by the same method and the optimumparameters.展开更多
An integrated modeling tool coupling thermo- dynamic calculation and kinetic simulation of multicom- ponent alloys is developed under the framework of integrated computational materials engineering. On the basis of Pa...An integrated modeling tool coupling thermo- dynamic calculation and kinetic simulation of multicom- ponent alloys is developed under the framework of integrated computational materials engineering. On the basis of PandatTM software for multicomponent phase diagram calculation, the new tool is designed in an inte- grated workspace and is targeted to understand the com- position-processing-structure-property relationships of multicomponent systems. In particular, the phase diagram calculation module is used to understand the phase stability under the given conditions. The calculated phase equilib- rium information, such as phase composition and chemical driving force, provides input for the kinetic simulation. In this paper, the design of the modeling tool will be pre- sented and the calculation examples from the different modules will also be demonstrated.展开更多
基金Project supported by Beijing Municipality Science and Technology Commission,China(Grant No.D161100002416001)the National Key R&D Program of China(Grant No.2017YFB0701502)
文摘Using first-principles calculations in combination with Wagner–Schottky and kinetic Monte Carlo methods, the diffusion behaviors of solutes via various vacancy-mediated diffusion mechanisms in L12 γ-Ni3Al were investigated. The formation energies of the point defects and the migration energies for solutes were calculated. Adding alloying elements can decrease the defect-formation energies of NiAl, increase the defect-formation energies of AlNi, and have little effect on the formation energy of VNi. The migration energies of solutes are related with the site preference and the diffusion mechanism. The diffusion coefficients of Ni, Al, and solutes were calculated, and the concentration of antisite defects plays a crucial role in the elemental diffusion.
文摘The behaviour of hydrogen permeation and diffusion in amorphous alloy Ni68Cr7Si8B14Fe3 hasbeen investigated by an ultrahigh vacuum gas permeation technique. A comparison experimentwas carried out between the as-quenched and annealed States (400℃/2h) of the amorphousalloy. The results show that, for both states of the amorphous alloy in the temperature rangeof 200～350℃, the diffusivity and permeability of hydrogen are in agreement with Arrheniusrelationship, there does not exist H-trapping effect, and the activation energies of diffusion andpermeation almost keep the same.
文摘The diffusivity of hydrogen in two Ni3Al alloys (No.1 and No.2) has been measured in the temperature range of 100 degreesC to 420 degreesC using an ultrahigh vacuum gaseous permeation technique. The diffusivity data fall into two segments, in which the hydrogen diffusivity adheres to the Arrhenius form, respectively. From the hydrogen diffusivity, it is conjectured that the hydrogen diffusivity reflects the hydrogen transportation along the grain boundaries at lower temperature and the hydrogen transportation in the lattice at higher temperature. The intergranular fracture of Lit-type intermetallics induced by hydrogen at relative low temperature results from hydrogen transportation along the grain boundaries and not in the lattice.
文摘We have introduced a 5-parameter Morse function to simulate the pairwise poten-tial and studied the adsorption and diffusion of hydrogen atoms on the Ni low indexsurfaces by pairwise method and satistying results were obtained. In this letter,we further investigate the properties of the adsorption and diffusion of hydrogen at-oms on the Ni (115) stepped surface by the same method and the optimumparameters.
文摘An integrated modeling tool coupling thermo- dynamic calculation and kinetic simulation of multicom- ponent alloys is developed under the framework of integrated computational materials engineering. On the basis of PandatTM software for multicomponent phase diagram calculation, the new tool is designed in an inte- grated workspace and is targeted to understand the com- position-processing-structure-property relationships of multicomponent systems. In particular, the phase diagram calculation module is used to understand the phase stability under the given conditions. The calculated phase equilib- rium information, such as phase composition and chemical driving force, provides input for the kinetic simulation. In this paper, the design of the modeling tool will be pre- sented and the calculation examples from the different modules will also be demonstrated.
