No Arabic abstract
We present the results of large scale molecular dynamics simulations aimed at understanding the origins of high friction coefficients in pure metals, and their concomitant reduction in alloys and composites. We utilize a series of targeted simulations to demonstrate that different slip mechanisms are active in the two systems, leading to differing frictional behavior. Specifically, we show that in pure metals, sliding occurs along the crystallographic slip planes, whereas in alloys shear is accommodated by grain boundaries. In pure metals, there is significant grain growth induced by the applied shear stress and the slip planes are commensurate contacts with high friction. However, the presence of dissimilar atoms in alloys suppresses grain growth and stabilizes grain boundaries, leading to low friction via grain boundary sliding.
Chemically stable quantum-confined 2D metals are of interest in next-generation nanoscale quantum devices. Bottom-up design and synthesis of such metals could enable the creation of materials with tailored, on-demand, electronic and optical properties for applications that utilize tunable plasmonic coupling, optical non-linearity, epsilon-near-zero behavior, or wavelength-specific light trapping. In this work, we demonstrate that the electronic, superconducting and optical properties of air-stable two-dimensional metals can be controllably tuned by the formation of alloys. Environmentally robust large-area two-dimensional InxGa1-x alloys are synthesized by Confinement Heteroepitaxy (CHet). Near-complete solid solubility is achieved with no evidence of phase segregation, and the composition is tunable over the full range of x by changing the relative elemental composition of the precursor. The optical and electronic properties directly correlate with alloy composition, wherein the dielectric function, band structure, superconductivity, and charge transfer from the metal to graphene are all controlled by the indium/gallium ratio in the 2D metal layer.
An accurate description of nonadiabatic energy relaxation is crucial for modeling atomistic dynamics at metal surfaces. Interfacial energy transfer due to electron-hole pair excitations coupled to motion of molecular adsorbates is often simulated by Langevin molecular dynamics with electronic friction. Here, we present calculations of the full electronic friction tensor by using first order time-dependent perturbation theory (TDPT) at the density functional theory (DFT) level. We show that the friction tensor is generally anisotropic and non-diagonal, as found for hydrogen atom on Pd(100) and CO on a Cu(100) surfaces. This implies that electron-hole pair induced nonadiabatic coupling at metal surfaces leads to friction-induced mode coupling, therefore opening an additional channel for energy redistribution. We demonstrate the robustness and accuracy of our results by direct comparison to established methods and experimental data.
We present a study of the elongation and rupture of gold-silver alloy nanowires. Atomistic details of the evolution were derived from time-resolved atomic resolution transmission electron microscopy and molecular dynamics simulations. The results show the occurrence of gold enrichment at the nanojunction region, leading to a gold-like structural behavior even for alloys with minor gold content. Our observations have also revealed the formation of mixed (Au and Ag) linear atomic chains.
An archetypical spin-glass metallic alloy, Cu0.83Mn0.17, is studied by means of an ab-initio based approach. First-principles calculations are employed to obtain effective chemical, strain-induced and magnetic exchange interactions, as well as static atomic displacements, and the interactions are subsequently used in thermodynamic simulations. It is shown that the calculated atomic and magnetic short-range order accurately reproduces the results of neutron-scattering experiments. In particular, it is confirmed that the alloy exhibits a tendency toward ordering and the corresponding ordered phase is revealed. The magnetic structure is represented by spin-spiral clusters accompanied by weaker ferromagnetic short-range correlations. The spin-glass transition temperature obtained in Monte Carlo simulations by a finite-size scaling technique, 57 K, is in reasonable agreement with experimental data, 78 K.
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.