Elastic Modulus and Hardness of Cr-Nb Nano-Multilayers

Cr-Nb nano-multilayered films with various modulation wavelengths A are prepared by e-gun evaporation and their mechanical properties are investigated. Cr and Nb both have bcc structures with large differences in lattice constants and Young＇s modulus, which are supposed to favour modulus enhancement. Nevertheless, nano-indention measurements show no enhancement for the modulus and a slight decrease for the hardness with decreasing A down to 5 nm. This is mainly due to counter-contribution to modulus from adjacent layers subjected to reverse strains, in agreement with recent theoretical study, while the decrease of hardness arises from grain boundary sliding. Interestingly, at A = 3 nm, the hardness of the film has an increase of 44% relative to the value of a rule of mixture, owing to the emergence of a new phase for reconciling the structure difference at the interfaces.     

Molecular dynamics study of thermal stress and heat propagation in tungsten under thermal shock

Using molecular dynamics （MD） simulation, we study the thermal shock behavior of tungsten （W）, which has been used for the plasma facing material （PFM） of tokamaks. The thermo-elastic stress wave, corresponding to the collective displacement of atoms, is analyzed with the Lagrangian atomic stress method, of which the reliability is also analyzed. The stress wave velocity corresponds to the speed of sound in the material, which is not dependent on the thermal shock energy. The peak pressure of a normal stress wave increases with the increase of thermal shock energy. We analyze the temperature evolution of the thermal shock region according to the Fourier transformation. It can be seen that the “obvious” velocity of heat propagation is less than the velocity of the stress wave; further, that the thermo-elastic stress wave may contribute little to the transport of kinetic energy. The heat propagation can be described properly by the heat conduction equation. These results may be useful for understanding the process of the thermal shock of tungsten.     

Molecular Dynamics Study of Stability of Solid Solutions and Amorphous Phase in the Cu-Al System

The relative stability of fee and bcc solid solutions and amorphous phase with different compositions in the Cu-Al system is studied by molecular dynamics simulations with n-body potentials. For CU1-xAlx alloys, the calculations show that the fee solid solution has the lowest energies in the composition region with x 〈 0.32 or x 〉 0.72, while the bcc solid solution has the lowest energies in the central composition range, in agreement with the ball-milling experiments that a single bcc solid solution with 0.30 〈 x 〈 0.70 is obtained. The evolution of structures in solid solutions and amorphous phase is studied by the coordination number （CN） and bond-length analysis so as to unveil the underlying physics. It is found that the energy sequence among three phases is determined by the competition in energy change originating from the bond length and CNs （or the number of bonds）.     

Ni／Zr双层膜中固态非晶化的分子动力学模拟

文章采用多体势，用分子动力学模拟研究了含有无序界面的Ｎｉ／Ｚｒ双层膜在等温退火下的自发非晶化过程．在原子尺度上首次观察到了Ｎｉ－Ｚｒ之间的互扩散和合金化，以及由此导致的从界面开始、由扩散控制的非晶化．     

Calculation of Elastic Constants of Ag/Pd Superlattice Thin Films by Molecular Dynamics with Many-Body Potentials

The calculation of elastic constants of Ag/Pd superlattice thin films by molecular dynamics simulations with many-body potentials is presented. It reveals that the elastic constants C11 and C55 increase with decreasing modulation wavelength A of the films, which is consistent with experiments. However, the change of C11 and C55 with A is found to be around the values determined by a rule of mixture using bulk elastic constants of metals. No supermodulus effect is observed and it is due to cancellation between enhanced and reduced contributions to elastic constants from Ag and Pd layers subjected to compressive and tensile strains, respectively.     

Interactions between vacancies and prismatic Σ3 grain boundary in α-Al_2O_3:First principles study

Interactions between vacancies and Σ3 prismatic screw-rotation grain boundary in α-Al_2O_3 are investigated by the first principles projector-augmented wave method.It turns out that the vacancy formation energy decreases with reducing the distance between vacancy and grain boundary(GB) plane and reaches the minimum on the GB plane(at the atomic layer next to the GB) for an O(Al) vacancy.The O vacancy located on the GB plane can attract other vacancies nearby to form an O–O di-vacancy while the Al vacancy cannot.Moreover,the O–O di-vacancy can further attract other O vacancies to form a zigzag O vacancy chain on the GB plane,which may have an influence on the diffusion behavior of small atoms such as H and He along the GB plane of α-Al_2O_3.     

Study of lattice thermal conductivity of alpha-zirconium by molecular dynamics simulation

The non-equilibrium molecular dynamics method is adapted to calculate the phonon thermal conductivity of alphazirconium. By exchanging velocities of atoms in different regions, the stable heat flux and the temperature gradient are established to calculate the thermal conductivity. The phonon thermal conductivities under different conditions, such as different heat exchange frequencies, different temperatures, different crystallographic orientations, and crossing grain boundary (GB), are studied in detail with considering the finite size effect. It turns out that the phonon thermal conductivity decreases with the increase of temperature, and displays anisotropies along different crystallographic orientations. The phonon thermal conductivity in [0001] direction (close-packed plane) is largest, while the values in other two directions of [2īī0] and [01ī0] are relatively close. In the region near GB, there is a sharp temperature drop, and the phonon thermal conductivity is about one-tenth of that of the single crystal at 550 K, suggesting that the GB may act as a thermal barrier in the crystal.     

Ab initio study of H/O trapping and clustering on U/Al interface

Al coating on U surfaces is one of the methods to protect U against environmental corrosion. The behaviors of hydrogen and oxygen impurities near the Al/α-U interface have been studied in the density functional theory framework. It turns out that U vacancies tend to segregate to the interface with segregation energies of around 0.5-0.8 eV. The segregated U vacancy can act as a sink for H and O impurities, which is saturated when filled with 8 H or 6 O atoms, respectively.Moreover, the O impurities tend to stay in the Al layer while the H impurities prefer to diffuse into the U lattice, suggesting that the Al coating can play a significant role against oxidation but not against hydrogenation of U.     

Molecular dynamics simulations of cascade damage near the Y_2Ti_2O_7 nanocluster/ferrite interface in nanostructured ferritic alloys

A comparative study of cascades in nanostructured ferritic alloys and pure Fe is performed to reveal the influence of Y_2Ti_2O_7 nanocluster on cascades by molecular dynamics simulations. The cascades with energies of primary knock-on atom(PKA) ranging from 0.5 keV to 4.0 keV and PKA's distances to the interface from 0  to 50  are simulated. It turns out that the Y_2Ti_2O_7 nanocluster can absorb the kinetic energy of cascade atoms, prevent the cascade from extending and reduce the defect production significantly when the cascades overlap with the nanocluster. When the cascade affects seriously the nanocluster, the weak sub-cascade collisions are rebounded by the nanocluster and thus leave more interstitials in the matrix. On the contrary, when the cascade contacts weakly the nanocluster, the interface can pin the arrived interstitials and this leaves more vacancies in the matrix. Moreover, the results indicate that the Y_2Ti_2O_7 nanocluster keeps stable upon the displacement cascade damage.