No Arabic abstract
Dislocation velocities and mobilities are studied by Molecular Dynamics simulations for edge and screw dislocations in pure aluminum and nickel, and edge dislocations in Al-2.5%Mg and Al-5.0%Mg random substitutional alloys using EAM potentials. In the pure materials, the velocities of all dislocations are close to linear with the ratio of (applied stress)/(temperature) at low velocities, consistent with phonon drag models and quantitative agreement with experiment is obtained for the mobility in Al. At higher velocities, different behavior is observed. The edge dislocation velocity remains dependent solely on (applied stress)/(temperature) up to approximately 1.0 MPa/K, and approaches a plateau velocity that is lower than the smallest forbidden speed predicted by continuum models. In contrast, above a velocity around half of the smallest continuum wave speed, the screw dislocation damping has a contribution dependent solely on stress with a functional form close to that predicted by a radiation damping model of Eshelby. At the highest applied stresses, there are several regimes of nearly constant (transonic or supersonic) velocity separated by velocity gaps in the vicinity of forbidden velocities; various modes of dislocation disintegration and destabilization were also encountered in this regime. In the alloy systems, there is a temperature- and concentration-dependent pinning regime where the velocity drops sharply below the pure metal velocity. Above the pinning regime but at moderate stresses, the velocity is again linear in (applied stress)/(temperature) but with a lower mobility than in the pure metal.
Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or predicted by simulations. We apply atomistic computer simulations to predict the amount and the free energy of Mg GB segregation, and the impact of segregation on GB diffusion of both alloy components. At low temperatures, Mg atoms segregated to a tilt GB form clusters with highly anisotropic shapes. Mg diffuses in Al GBs slower than Al itself, and both components diffuse slowly in comparison with Al GB self-diffusion. Thus, Mg segregation significantly reduces the rate of mass transport along GBs in Al-Mg alloys. The reduced atomic mobility can be responsible for the improved stability of the microstructure at elevated temperatures.
The Mg-Zn and Al-Zn binary alloys have been investigated theoretically under static isotropic pressure. The stable phases of these binaries on both initially hexagonal-close-packed (HCP) and face-centered-cubic (FCC) lattices have been determined by utilizing an iterative approach that uses a configurational cluster expansion method, Monte Carlo search algorithm, and density functional theory (DFT) calculations. Based on 64-atom models, it is shown that the most stable phases of the Mg-Zn binary alloy under ambient condition are $rm MgZn_3$, $rm Mg_{19}Zn_{45}$, $rm MgZn$, and $rm Mg_{34}Zn_{30}$ for the HCP, and $rm MgZn_3$ and $rm MgZn$ for the FCC lattice, whereas the Al-Zn binary is energetically unfavorable throughout the entire composition range for both the HCP and FCC lattices under all conditions. By applying an isotropic pressure in the HCP lattice, $rm Mg_{19}Zn_{45}$ turns into an unstable phase at P$approx$$10$~GPa, a new stable phase $rm Mg_{3}Zn$ appears at P$gtrsim$$20$~GPa, and $rm Mg_{34}Zn_{30}$ becomes unstable for P$gtrsim$$30$~GPa. For FCC lattice, the $rm Mg_{3}Zn$ phase weakly touches the convex hull at P$gtrsim$$20$~GPa while the other stable phases remain intact up to $approx$$120$~GPa. Furthermore, making use of the obtained DFT results, bulk modulus has been computed for several compositions up to pressure values of the order of $approx$$120$~GPa. The findings suggest that one can switch between $rm Mg$-rich and $rm Zn$-rich early-stage clusters simply by applying external pressure. $rm Zn$-rich alloys and precipitates are more favorable in terms of stiffness and stability against external deformation.
Two different precipitate hardening aluminium alloys processed by friction stir welding were investigated. The microstructure and the hardness of the as delivered materials were compared to that of the weld nugget. Transmission electron microscopy observations combined with three-dimensional atom probe analyses clearly show that beta; precipitates dissolved in the nugget of the Al-Mg-Si giving rise to some supersaturated solid solution. It is shown that the dramatic softening of the weld could be partly recovered by post-welding ageing treatments. In the Al-Mg-Sc alloy, Al3Sc precipitate size and density are unchanged in the nugget comparing to the base metal. These precipitates strongly reduce the boundary mobility of recrystallised grains, leading to a grain size in the nugget much smaller than in the Al-Mg-Si alloy. Both coherent and incoherent precipitates were detected. This feature may indicate that a combination of continuous and discontinuous recrystallisation occurred in the weld nugget.
Laser ablation of Al-Ni alloys and Al films on Ni substrates has been studied by molecular dynamics simulations (MD). The MD method was combined with a two-temperature model to describe the interaction between the laser beam, the electrons and the atoms. The challenge for alloys and mixtures is to find the electronic parameters: electron heat conductivity, electron heat capacity and electron-phonon coupling parameter. The challenge for layered systems is to run simulations of an inhomogeneous system which requires modification of the simulation code. Ablation and laser-induced melting was studied for several Al-Ni compounds. At low fluences above the threshold ordinary ablation behavior occurred while at high fluences the ablation mechanism changed in Al$_3$Ni and AlNi$_3$ from phase explosion to vaporization. Al films of various thicknesses on a Ni substrate have also been simulated. Above threshold, 8 nm Al films are ablated as a whole while 24 nm Al films are only partially removed. Below threshold, alloying with a mixture gradient has been observed in the thin layer system.
Inelastic and elastic neutron scattering have been used to study a single crystal of the Ni$_{54}$Mn$_{23}$Al$_{23}$ Heusler alloy over a broad temperature range. The paper reports the first experimental determination of the low-lying phonon dispersion curves for this alloy system. We find that the frequencies of the TA$_2$ modes are relatively low. This branch exhibits an anomaly (dip) at a wave number $xi_{0} ={1/3}approx 0.33$, which softens with decreasing temperature. Associated with this anomalous dip at $xi_{0}$, an elastic central peak scattering is also present. We have also observed satellites due to the magnetic ordering.