Diffusion Of Atoms Research Articles

Revisiting the response of microstructure and performance to cold pre-strain and the early aging stage in Al–Zn–Mg–Cu alloy

In recent years, extensive research on dynamic precipitation has led to a growing interest in exploring how deformation affects microstructure and mechanical properties. In this study, the response of microstructure and performance to cold pre-strain and the early aging stage in the Al–Zn–Mg–Cu alloy was investigated using a combination of modelling and experimental approaches. A Kampmann-Wagner based numerical framework was developed and applied to the Al–Zn–Mg–Cu alloy. The deformation or quenching induced dislocations and vacancies, their dynamics and acceleration on the diffusivities of solute atoms, and the competition between homogeneous and heterogeneous nucleation were considered in the framework. The effect of the different pre-strain levels (0%–10%) on the evolution of vacancies, dislocations, precipitation kinetics and hardening are given in detail. The results suggest that the acceleration of precipitation kinetics and hardening during the aging process following pre-strain is primarily attributed to the overall increase in diffusivity resulting from deformation-induced dislocations, rather than vacancies. The simulation framework developed in the current work effectively captures the evolution of microstructure and mechanical properties, which has significant practical implications for materials manufacturing.

An investigation of self-interstitial diffusion in α-zirconium by an on-the-fly machine learning force field

The on-the-fly machine learning force field approach, based on the Gaussian approximation potential and Bayesian error estimation, was used to study the diffusion of self-interstitial atoms in α-zirconium. Ab initio molecular dynamics simulations of lattice vibration and interstitial diffusion at different temperatures were employed to develop the force field. The radial and angular descriptors of the potential were further optimized to achieve better agreement with first-principles results. Subsequent long-term diffusion simulations were performed to assess the diffusion behavior based on the obtained force field. Tracer diffusion coefficients and diffusion anisotropy were studied at temperatures of 600–1200 K, and the Bayesian errors were estimated throughout the diffusion simulations. The mean and maximum estimated Bayesian errors of atomic force were approximately twice as large as those observed during the learning period. The basal diffusion was greatly favored compared to the interstitial diffusion along the c-axis, consistent with previous simulations based on first-principles results and classical potentials. The accuracy and applicability of the current on-the-fly machine learning approach were critically evaluated.

Silicon with Binary Compounds GexSi1-x

This paper presents the results of studies of the electrophysical, photoelectric, and magnetic properties of silicon samples doped by diffusion of germanium impurity atoms. It has been shown that impurity germanium atoms form in silicon binary compounds of the GexSi1-x type, the concentration of which varies with the depth of the original silicon. The developed diffusion technology of silicon doping with impurity germanium atoms made it possible to obtain a material with different concentrations of impurity germanium atoms, resistivity, and the type of conductivity. The optimal electrophysical parameters of the obtained samples for studying the electrophysical parameters and the magnetic properties were determined, which made it possible to show the possibilities of creating new types of sensors and devices for semiconductor electronics. The presented studies make it possible to develop respective directions in the field of materials science with magnetic properties and the creation of efficient photovoltaic cells for photoenergetics.

Surface nanoprecipitation induced by severe plastic deformation in the Fe49.3Co23Ni23C0.85Mn1Si2.85 biphasic multicomponent alloy

Precipitation strengthening plays a vital role in enhancing the mechanical properties of metallic materials, typically achieved through heat treatment. However, deformation-induced precipitation (DIP) in multicomponent alloys (MAs) without the assistance of annealing is rarely reported, owing to their inherent high entropy and sluggish diffusion effects. This work reveals the significant formation of nanoscale and microscale precipitates in the dual-phase Fe49.3Co23Ni23C0.85Mn1Si2.85 MA triggered by surface severe plastic deformation (SSPD) through industrial shot blasting. The SSPD process leads to the formation of ultrafine gradient structures comprising nanocrystalline and submicron-crystalline zones. Submicron SiO2 precipitates emerge at the interfaces of both these zones, while various Mn5Si3 and Si nanoparticles precipitate within the nanocrystalline zone. This phenomenon can be ascribed to the high density of generated substructures, the accelerated diffusion of atoms, and the reduction in solid solubility limits in the SPD-driven non-equilibrium state.

Novel modelling of metal atoms diffusion and ion transport in ECR plasma relevant to ion sources and in-plasma nuclear physics studies

Metals can be injected into electron cyclotron resonance ion sources (ECRIS) via different techniques, among which resistive ovens are used to vaporize neutral materials, later captured by the energetic plasma that will step-wise ionize them, hence giving multiply charged ion beams for accelerators. Recently, PANDORA, a novel ECR plasma trap, has been conceived to perform interdisciplinary research spanning from nuclear physics to astrophysics, where in-plasma high charge states of metallic species are demanded. However, a full knowledge on the vaporization method and on the coupling of neutral atoms with plasma and its overall dynamics is still not available. Simulations, hence, are of fundamental relevance to improve the overall efficiency, reduce consumption of rare expensive isotopes, and to improve the ion source performance. We present a numerical study about metallic species suitable for oven injection in ECRIS, focusing on metals diffusion, transport, and wall deposition under molecular flow regime. We studied the metal dynamics with and without plasma. Results underline the plasma role on a space-dependent conversion yield, reflecting the strongly inhomogeneous ECR plasma. The plasma and its parameters have been modelled using an established self-consistent particle-in-cell model. The numerical tool is conceived for the PANDORA plasma trap but can be extended to other ECR plasmas and traps. As test cases we studied the 134Cs and 48Ca radioisotopes, as metals of interest for the modern nuclear physics. A focus is given on the β-decaying 134Cs, as an application case for PANDORA, providing quantitative estimates of the γ-detection signal-poisoning effect by neutral metals deposition at the chamber wall.

Exceptional load-bearing capability of Al FPCB/Cu FPCB lap joints using instantaneous laser-based large area facial soldering: Experimental and numerical investigations

This study introduces a novel method for integrating aluminum flexible printed circuit boards (FPCBs) and copper FPCBs into battery management systems (BMS) using and instantaneous large area facial laser source soldering. Achieving a robust bonding strength of 65 MPa involved applying 600 W of laser power for 2 s, enhancing atom diffusion and promoting intermetallic compound (IMC) growth. Finite Element Method (FEM) simulations revealed variations in heat transfer between Al and Cu, affecting IMC thickness at interfaces. Formation of the (Cu, Ni)3Sn4 phase within solder, and variations in laser output significantly influenced solder joint orientation and Al electrode nucleation. Excessive laser power (>800 W) caused critical damage, such as delamination at the Al-PI interface, altering fracture modes and bonding strength. Furthermore, with a detailed examination of the laser soldering phenomenon through both experimental and numerical investigations, this study provides a thorough understanding of the different soldering mechanisms in conventional reflow soldering compared to instantaneous uniform large-area heat source laser soldering. These insights provide new design and material considerations to replace the conventional wiring harness with Al/Cu FPCB lap joints which optimize the circuitry and reducing BMS volume.

An analytic cost model for bound metal deposition

AbstractMetal material extrusion is a family of metal additive manufacturing that includes atomic diffusion additive manufacturing (ADAM) and bound metal deposition (BMD). In the literature, there are just a few cost models for ADAM and no one for BMD. The paper presents an analytic cost model for BMD. It considers the entire process: pre-processing, printing and post-processing. The total manufacturing cost is split into material, machine, labour, energy and consumables items. The cost model validation on a 3D-printed part determined an accuracy of 98%.

Unraveling the characteristics of adsorption and diffusion of oxygen atoms on the surface of Zr and ZrO2 crystals with point defects from molecular dynamic simulations

Unveiling the characteristics of adsorption and diffusion of oxygen atoms on the surface of zirconium alloys at microscale is significant during the initial stages of zirconium oxide layer formation in PWRs or LWRs. In this work, Adsorption and diffusion of oxygen atoms on the surface of Zr and ZrO2 crystals have been investigated using molecular dynamic simulations. A special focus of this work is on the diffusion coefficient calculation based on our developed unbiased approach. The results show that a weak effect of temperature on the adsorption rate of ZrO2. The greater influence of grain boundary orientation than the concentration of Frenkel defects on the adsorption rate of oxygen atoms. The number of oxygen atoms that diffuse deep into the studied samples after adsorption on the free surface increases with increasing temperature. Moreover, for crystals that have a certain concentration of Frenkel defects in the volume, the diffusion coefficients are greater than for defect-free crystals. The diffusion coefficient of adsorbed oxygen atoms is smaller for crystal system with grain boundary of Zr/Zr. This distinct feature may be solving the experimental puzzle of oxidation rate of zirconium alloys under neutron irradiation.

Electrical control of the switching layer in perpendicular magnetic tunnel junctions with atomically thin Ir dusting

The use of magnetic tunnel junction (MTJ)-based devices constitutes an important basis of modern spintronics. However, the switching layer of an MTJ is widely believed to be an unmodifiable setup, instead of a user-defined option, posing a restriction to the function of spintronic devices. In this study, we realized a reliable electrical control of the switching layer in perpendicular MTJs with 0.1 nm Ir dusting. Specifically, a voltage pulse with a higher amplitude drives the magnetization switching of the MTJ's bottom electrode, while a lower voltage amplitude switches its top electrode. We discussed the origin of this controllability and excluded the possibility of back-hopping. Given the established studies on enhancing the voltage-controlled magnetic anisotropy effect by adopting Ir, we attribute this switching behavior to the significant diffusion of Ir atoms into the top electrode, which is supported by scanning transmission electron microscopy with atomic resolution.

Study on the impact of hydrogen storage temperature on iron-based thermochemical hydrogen storage technology

Thermochemical hydrogen storage technology based on iron-based materials has received significant attention owing to its low cost, safety features, and high volumetric hydrogen storage density. However, no consensus has been established on the optimal temperature range for hydrogen storage. This study investigated the impact of hydrogen storage temperature on hydrogen consumption capacity, hydrogen release capacity, and hydrogen storage energy consumption. The hydrogen storage temperature was optimized with the objectives of low energy consumption and high hydrogen storage density. The experiments were conducted using thermogravimetric analyzer and gram-scale packed-bed reactor setups, accompanied by thermodynamic and kinetic calculations. The research indicated that at 550 °C, the optimal hydrogen storage temperature, the lowest relative energy demand was 32.30 %, with the hydrogen consumption capacity reaching the theoretical maximum value of 4.8 %, and the hydrogen release capacity reaching 4.04 %. Furthermore, achieving the theoretical maximum value of hydrogen consumption capacity became exceedingly difficult when the hydrogen storage temperature exceeded 570 °C. Microstructural characterization and kinetic calculations revealed that this phenomenon was attributed to the formation of a dense iron layer on the particle surface, which impeded the solid-state diffusion of oxygen atoms. The formation of the intermediate phase wüstite was identified as the cause of the formation of the dense iron layer. Overall, this study provided theoretical support for iron-based thermochemical hydrogen storage processes and offered a perspective into the reaction behavior of the reduction of magnetite with hydrogen.

Enhanced Nanotwinned Copper Bonding through Epoxy-Induced Copper Surface Modification.

For decades, Moore's Law has neared its limits, posing significant challenges to further scaling it down. A promising avenue for extending Moore's Law lies in three-dimensional integrated circuits (3D ICs), wherein multiple interconnected device layers are vertically bonded using Cu-Cu bonding. The primary bonding mechanism involves Cu solid diffusion bonding. However, the atomic diffusion rate is notably low at temperatures below 300 °C, maintaining a clear and distinct weak bonding interface, which, in turn, gives rise to reliability issues. In this study, a new method of surface modification using epoxy resin to form fine grains on a nanotwinned Cu film was proposed. When bonded at 250 °C, the interfacial grains grew significantly into both sides of the Cu film. When bonded at 300 °C, the interfacial grains extended extensively, eventually eliminating the original bonding interface.

Exploration of an atomic‐scale boron additive in SiAlON ceramics

AbstractSiAlON ceramics are of interest for high‐risk applications such as biomedical implants and combustion engine turbines. This work is part of a larger study aimed at leveraging atomic‐ or molecular‐scale additives to control the densification, microstructures, and ultimate structural properties of SiAlONs. Here, we investigate the effects of boron in silicon nitride‐based ceramics. The present work demonstrates a possible chemical method for controlling the microstructural development of SiAlONs by incorporating boric acid (H3BO3) into the starting powder blend. Raman spectroscopy and 11B solid‐state magic angle spinning nuclear magnetic resonance cooperatively indicate that after sintering, boron exists in threefold coordination with nitrogen in the turbostratic boron nitride (t‐BN) structure. The results of this work indicate that the incorporation of boron and generation of t‐BN bonding in the SiAlON system result in a narrower grain size distribution, a suppression of second phases such as yttrium aluminosilicates, and ultimately, increased flexure strength. A separate fractographic study showed that SiAlONs fabricated with 3 wt% boric acid exhibited fracture origins such as subtle surface flaws or cracks, while lower dopant levels and undoped SiAlONs typically failed from flaws such as inclusions or large grains. It is argued that the modification of the intergranular glass chemistry and resulting generation of t‐BN reduces atomic diffusion through the grain boundary phase and inhibits the crystallization of second phases as well as exaggerated grain growth that often characterizes the development of β′‐SiAlON.

Thermally stable Mo-Co-B thin film metallic glass as a potential diffusion barrier in Cu/Si contact system

Thin film metallic glass (TFMG) has demonstrated significant potential for applications in the semiconductor industry. In this work, fully amorphous Mo-Co-B thin films with a smooth surface and dense microstructure were prepared through magnetron sputtering. The thermal stability and diffusion barrier performance of the Mo-based TFMG were evaluated through vacuum annealing at temperatures ranging from 300 to 800 °C for 30 min. Nanoindentation tests were conducted to investigate the evolution of mechanical properties with annealing for the Mo-based thin film. When subjected to annealing at temperatures below 700 °C, the Mo-based thin film retained its fully amorphous structure. It displayed enhanced hardness and Young's modulus due to the annihilation of free volume with annealing. Increasing the annealing temperature to 700 °C and 800 °C resulted in surface oxidation and crystallization of the Mo-based TFMG, respectively, leading to a continuous decline in its mechanical properties. When employed as the diffusion barrier between Cu and Si, the Mo-based barrier layer effectively blocked the diffusion of Cu atoms through the barrier at temperatures below 800 °C. The failure of the barrier occurred at 800 °C due to the crystallization of the amorphous phase. Such excellent diffusion barrier performance of the thermally stable Mo-Co-B TFMG makes it a promising candidate as the barrier material in Cu metallization.

Multi-scale simulation of microstructural evolution for molten U–Zr–O ternary system

The morphological evolution of the molten corium is critical to the success of the “in-vessel retention” (IVR) strategy, which is of great significance for the safety of the nuclear industry under severe accidents. However, the direct observation of microstructural evolution by experiments is impossible in extreme conditions. Herein, a multi-scale simulation approach was employed to investigate the microstructural evolution and related mechanisms for the molten U–Zr–O ternary system. First, based on the reported calculated phase diagram, a simplified free energy formula describing a phase diagram of U–Zr–O was determined, where only liquid phases are focused. Then, the atomic diffusion coefficients were calculated by ab-initio molecular dynamics simulations. Based on such information, a homemade phase-field model was developed, which was coupled with Cahn–Hillard and Navier–Stokes equations. Accordingly, the microstructural evolution of molten U–Zr–O materials was systematically investigated. The results reveal that the evolution of the molten core was driven by both the decreasing free energy and gravity potential, accessing the final morphology of the system as a two-layer structure, including a metallic layer and an oxidized layer. Moreover, diverse intermediate morphologies could be observed from different initial component distributions, although their average compositions were identical. Finally, some intermediate simulated microstructural patterns agreed well with experimental observation, demonstrating the unstable structures captured by experiments and the validity of the simulations. The present study provides an effective approach to investigate the microstructural evolution of molten core and a guideline for optimizing the IVR strategy based on different morphologies in the corium.

Growth of diamond in liquid metal at 1 atm pressure.

Natural diamonds were (and are) formed (thousands of million years ago) in the upper mantle of Earth in metallic melts at temperatures of 900-1,400 °C and at pressures of 5-6 GPa (refs. 1,2). Diamond is thermodynamically stable under high-pressure and high-temperature conditions as per the phase diagram of carbon3. Scientists at General Electric invented and used a high-pressure and high-temperature apparatus in 1955 to synthesize diamonds by using molten iron sulfide at about 7 GPa and 1,600 °C (refs. 4-6). There is an existing model that diamond can be grown using liquid metals only at both high pressure and high temperature7. Here we describe the growth of diamond crystals and polycrystalline diamond films with no seed particles using liquid metal but at 1 atm pressure and at 1,025 °C, breaking this pattern. Diamond grew in the subsurface of liquid metal composed of gallium, iron, nickel and silicon, by catalytic activation of methane and diffusion of carbon atoms into and within the subsurface regions. We found that the supersaturation of carbon in the liquid metal subsurface leads to the nucleation and growth of diamonds, with Si playing an important part in stabilizing tetravalently bonded carbon clusters that play a part in nucleation. Growth of (metastable) diamond in liquid metal at moderate temperature and 1 atm pressure opens many possibilities for further basic science studies and for the scaling of this type of growth.

Effect of Adding Al on the Phase Structure and Gettering Performance of TiZrV Non-Evaporable Getter Materials.

Titanium zirconium vanadium (TiZrV) is a widely used non-evaporable getter (NEG) material with the characteristics of a low activation temperature and a large gas absorption capacity. At present, the research on TiZrV getters mainly focuses on the thin-film state, with little research on the bulk state. In this paper, a TiZrV getter was optimized by adding Al, and the phase structure, activation properties, and gettering performance were studied. With the addition of Al, the α-Zr phase and Ti2Zr phase changed into the Ti-Zr phase and Al-Zr, Al-Ti phase. The newly generated phase promoted the diffusion of hydrogen and oxygen atoms. The activation temperature decreased significantly, as shown in the in situ XPS results. The H2 and CO gettering performance of TiZrVAl samples was promoted to 2073 cm3·s-1 and 1912.8 cm3·s-1, increased by 40.7% and 40.3%. This paper provides valuable ideas for optimizing the properties of bulk TiZrV getters.

Feeling the strain: Enhancing the thermodynamics characteristics of magnesium nickel hydride Mg2NiH4 for hydrogen storage applications through strain engineering

This work is based on density functional theory (DFT) and studies the structural, electronic, thermodynamic properties and dehydrogenation kinetics of the hydride Mg2NiH4 under different uniaxial and biaxial strain applied to Mg2Ni or Mg2NiH4. structural properties are first studied based on generalized gradient (GGA) and local density (LDA). Thermodynamic and electronic properties and dehydrogenation kinetics are then studied using the GGA method based on the Perdew-Burke-Ernzerhor (PPE) approximation. The results obtained show that uniaxial/biaxial tensile and compressive strains are capable of inducing structural deformation by increasing the value of the strain step on both Mg2Ni and Mg2NiH4, and that these strains applied to Mg2NiH4 are capable of reducing the stability of the system more than strains applied to Mg2Ni, due to the contribution of strain energy. More specifically, it lowers the enthalpy of formation to −40 kJ/mol.H2 under compressive strain ε = −7.5% or biaxial tensile strain ε = +7.8%, which corresponds exactly to the ideal value suggested by the US Department of Energy (DOE) for materials suitable for hydrogen storage. And the decomposition temperature fell within the fuel cell operating range (PEM) of 289–393 K. On the other hand, under uniaxial and biaxial strains, the activation energy of hydrogen atom diffusion in Mg2NiH4 varied between 0.40 eV and 0.22 eV, resulting in a remarkable improvement in dehydrogenation properties. Analysis of the total (TDOS) and partial (PDOS) density curves shows that the Mg2NiH4 system has a metallic characteristic, and that this characteristic is maintained by increasing the strain pitch, with a variation in the energy width of the valence band.

Microstructural evolution and mechanisms affecting the mechanical properties of wire arc additively manufactured Al-Zn-Mg-Cu alloy reinforced with high-entropy alloy particles

The mechanical properties of Al-Zn-Mg-Cu alloys produced via wire arc additive manufacturing (WAAM) are often weakened by the presence of continuous and coarse precipitated phases, which significantly limits their practical applications. In this study, high-entropy alloy (HEA) particles were incorporated into Al-Zn-Mg-Cu alloy during the WAAM process, which inhibits the continuity of precipitated phase, and the mechanism of microstructure evolution and macroscopic mechanical properties optimization of the components are explored. The results show that HEA particles promote grain refinement, and disrupt the formation of continuous precipitated phase along the grain boundary by generating plenty of fine spot-like precipitated phases, thus inhibiting grain boundary segregation. The spot-like precipitated phases are connected via a slender second-phase-band. The primary precipitates include the metastable η', stable η, and T phases, and the diffusion of solute atoms forms the Al3Ni and Al3(Ni, Cu)2 phases. The tensile strength increases from 247.4±5.9 MPa to 326.2±19.7 MPa in the horizontal direction and from 273.0±13.7 MPa to 335.4±11.1 MPa in the vertical direction, which correspond to increases of 31.9 % and 22.9 % respectively. The enhancement of mechanical properties is mainly attributed to Hall-Petch, Orowan, load-transfer, solid-solution and dislocation strengthening mechanisms. Only slight variation occurred in the elongation, the increased number of fine spot-like precipitated phases and grain boundaries hinder the crack propagation, while the increased number of pores facilitates the crack propagation, and these effects almost balance each other out in competition. These findings are expected to provide new insights into the microstructure optimization of WAAM components, thereby meeting more practical applications.

Laser shock-enabled optical–thermal–mechanical coupled welding method for silver nanowires

Silver nanowires (AgNWs) are recognized as highly promising materials for flexible and transparent electrode applications. However, existing material-processing methods fail to achieve uniform and reliable AgNWs junctions. In this study, we propose a new method using the laser shock effect combined with the laser heating effect, for creating AgNW junctions within thin films. We explored the welding mechanism of AgNWs through optic-thermal welding, laser shock-enabled mechanical welding, and laser-shock-enabled optical-thermal-mechanical (LS-OTM) experiments, as well as numerical simulations, and the results demonstrate that the innovative mechanism of the LS-OTM process lies in its utilization of laser shock to adjust the gap between the nanowire junctions, which in turn achieves a fine control of the thermal effect of the heating laser localised surface plasmon resonance, and the atomic diffusion in the solid state at intermediate temperature under the action of the impact force is the mechanism of the formation of high-quality junctions. We prepared flexible transparent conductive films and studied their transmittance, conductivity, and thermal properties, the results show that the flexible transparent conductive films prepared by LS-OTM welding method have excellent transmittance, conductivity, and thermal properties, this verifies the feasibility and effectiveness of this processing strategy. The LS-OTM method is a viable solution for manufacturing transparent, conductive films from AgNWs for emerging applications such as flexible heated films, flexible displays, and wearable medical devices.

Plasma activated titanium-based bonding for robust and reliable Si–Si and Si-glass integration

The exceptional biocompatibility of Ti/Ti bonding technology makes it highly significant for the sealing of implantable devices. However, achieving highly reliable Ti/Ti bonding at low temperatures is challenging due to the facile formation of a native oxide film, which hinders the diffusion of interfacial atoms. This paper develops a low-temperature Ti/Ti bonding process based on plasma activation, resulting in a remarkable bonding strength of 17.5 MPa at 300 °C, which can be used for Si–Si homogeneous and Si-glass heterogeneous integration. After optimizing the processes, the surface oxides of Ti can be partially reduced through Ar/H2 plasma activation to form unsaturated chemical bonds, thereby overcoming the limitation of film thickness in Ti/Ti bonding. The results indicate that plasma activation can realize high strength Ti/Ti bonding in the film thickness range of 10–50 nm. It is worth noting that the Ti/Ti bonding area and strength remain stable after immersion experiments in DI water and normal saline for 7 days, which proves that Ti/Ti bonding has good corrosion resistance. In addition, the microcavity structures were prepared using photolithography and etching techniques. The Ti/Ti bonding technology enables direct bonding of microcavity structures with plate Ti, and an intact bonding interface near the microcavity was obtained. This low-temperature Ti/Ti bonding technology is suitable for the three-dimensional integration of various substrate materials, and its excellent corrosion resistance makes it promising for application in the sealing of BioMEMS.