Mechanically Strain-Induced Modification of Selenium Powders in the Amorphization Process

For the fabrication of particles designed in the nanoscale structure, or the nanostructural modification of particles using mechanical grinding process, selenium powders ground by a planetary ball mill at various rotational speeds have been investigated. Structural analyses, such as particle size distributions, crystallite sizes, lattice strains and nearest neighbour distances were performed using X-ray diffraction, scanning electron microscopy and dynamical light scattering.By grinding powder particles became spherical composites consisting of nanocrystalline and amorphous phase, and had a distribution with the average size of 2.7 m. Integral intensities of diffraction peaks of annealed crystal selenium decreased with increasing grinding time, and these peaks broadened due to lattice strains and reducing crystallite size during the grinding. The ground powder at 200 rpm did not have the lattice strain and showed amorphization for the present grinding periods. It indicates that the amorphization of Se by grinding accompanies the lattice strain, and the lattice strain arises from a larger energy concerning intermolecular interaction. In this process, the impact energy is spent on thermal and structural changes according to energy accumulation in macroscopic (the particle size distribution) and microscopic (the crystallite size and the lattice strain) range.     

Ultra-fast disordering by fs-lasers: Lattice superheating prior to the entropy catastrophe

Point defects and lattice heating are two major sources for the catastrophic disordering of a crystal in equilibrium. I demonstrate that the thermal point defects formation time in a femtosecond laser (fs-laser)-excited solid is the longest of all relaxation times, while the ultra-fast contribution to the entropy changes from electrons is minor in comparison to the catastrophe value. Thus non-thermal disordering solely by electron excitation prior to the energy transfer to the lattice is proved to be thermodynamically impossible. The swiftly excited solid can be disordered only if a lattice is superheated over the critical temperature defined by the entropy catastrophe. The presented analysis of experiments on fs excitation of different solids is consistent with theory.     

Interface effects on Gd induced disordering of Co films on Pt(111)

Amorphization of epitaxial Co thin films grown on top of a Pt(111) surface has been studied by surface X-ray diffraction after deposition of Gd overlayers. The results indicate strong differences of the disordering process depending on the thickness of the Co film. First basic difference is that thick Co films (15 atomic layers) are only partially amorphized by 4 atomic layers of Gd on top of them, whereas thinner Co films (5 atomic layers) are completely disordered by just 2 atomic layers of Gd. Moreover, amorphization by Gd overlayers induces different stress relaxation processes in both cases. For 15 atomic layers thick Co films a preferential amorphization of the more strained Co grains is observed, leading to an effective relaxation of about ? 0.5% of the in-plane lattice parameter during amorphization, approaching its relaxed value. On the contrary, for 5 atomic layers thick Co films, the initial steps of disordering are accompanied by a stronger increase of the in-plane lattice constant, by about 1.4%, typical of Co–Pt interface alloy formation, followed by a complete amorphization. Furthermore, the magnetic characterization, carried out by magneto-optical Kerr effect and resonant magnetic surface X-ray diffraction, strongly supports that the amorphization of thin Co films is changing the nature of the Co/Pt interface. In particular, as Gd overlayers are deposited, and the amorphization proceeds, the structural disordering of the Co/Pt interface flips its characteristic perpendicular magnetic anisotropy toward in-plane orientation before the complete magnetic depolarization of the interface Pt atoms is reached. All these results confirm a marked dependence of amorphization processes on film thickness, which can be related to the enhanced influence of the nearby film/substrate interface.     

Structural characterization of InxGa1−xAs/Inp layers under different stresses

In_xGa_1−xAs layers on InP substrate can be subjected to compressive or tensile strain due to lattice parameter differences depending on the alloy composition. In order to examine in details the strain of InGaAs/InP epiatxial layers and its evolution after subjecting the layers to annealing at high pressure, X-ray synchrotron topography, high resolution X-ray diffraction and atomic force microscopy have been employed. The data show that the changes of structural properties of the InGaAs layers subjected to high temperature-high pressure treatment at 670 K-1.2 Gpa, strongly depend on initial strain state and defect structure. The annealing of samples under high pressure results in change of strain in tensile layers only. The behaviour of observed defects is discussed.     

Structure of Ion-Implanted Alloys with Long-Range Order in a Field Ion Microscope

In the present review we describe the series of investigations in which field ion microscopy is used to study the structural and phase changes in alloys with long-range order and in pure metals after ion implantation by different gas ions. It is demonstrated that ion implantation induces defects of different types spread to considerable depths from the irradiated surface that exceed many times the estimated ion mean free path. It is established that disordering and generation of various defects can be observed under irradiation of the ordered alloy surfaces. In PdCuAg alloys being supersaturated solid solutions, the irradiation provokes the intermittent decomposition. The structure of defects induced by ion implantation including disordered regions, dislocations, dislocation configurations, dislocation barriers, vacancy clusters, and segregations of one of the components is analyzed. The structure and sizes of these defects inside single cascades of displacements are determined.     

Effect of lattice strain on the oxygen vacancy formation and hydrogen adsorption at CeO2(111) surface

Using first-principles calculation, the effect of lattice strain on the oxygen vacancy formation at CeO₂(111) surface has been investigated. The tensile strain facilitates the oxygen vacancy formation at the surface and the compressive strain hinders the process. This is in part due to the strengthening or weakening of the surface Ce–O bond under the lattice strain. On the other hand, a more open surface with a larger lattice constant can better accommodate the larger Ce³⁺ and thus facilitate the structural relaxation of the reduced surface. The studies on the strain effect on the atomic hydrogen adsorption at the defect-free CeO₂(111) surface show that the adsorption strength monotonously increases with the increase of the lattice strain, further confirming the tunable surface chemical activity by lattice strain.     

Structural phase transformations and physical properties of intercalation compounds in the Cr0.5Ti(Se1−x Tex)2 system

The atomic structure and magnetic and electric properties of the Cr_0.5TiSe₂-Cr_0.5TiTe₂ system of intercalated phases were studied in detail by gradually replacing selenium by tellurium. It was revealed that this replacement changes the crystalline structure from monoclinic in the initial compounds to hexagonal in the compounds containing various types of chalcogen atoms; this is accompanied by disordering of chromium atoms in the van der Waals gaps. The electrical resistance and magnetic characteristics vary nonmonotonically on replacement of selenium by tellurium, which is associated with a change in the degree of atomic disordering during the transition from Cr_0.5TiSe₂ to Cr_0.5TiTe₂.     

Effect of post annealing temperature on structural and optical properties of ZnCdO thin films deposited by sol–gel method

Ternary ZnCdO thin films oriented along c-axis have been successfully deposited on p-Si (1 0 0) substrates using sol–gel spin coating route. To optimize most suitable annealing temperature for the Zn_1−xCd_xO thin films; these films with selected cadmium content x = 0.10 were treated at annealing temperatures from 300 °C up to 800 °C in oxygen ambient after deposition. The structural and optical properties of deposited thin films have been characterized by X-ray diffraction, energy dispersive spectroscopy, atomic force microscopy, UV–Vis spectroscopy, and photoluminescence spectra. The results show that the obtained films possess high crystallinity with wurtzite structure. The crystallite size, lattice parameters, lattice strain and stress in the deposited films are determined from X-ray diffraction analysis. The band gap energy increased as a function of annealing temperatures as observed from optical reflectance spectra of samples. The presence of Cd in the deposited films is confirmed by energy dispersive spectrum and it is observed that Cd re-evaporate from the lattice with annealing. The photoluminescence measurements as performed at room temperature did not exhibit any luminescence related to oxygen vacancies defects for lower annealing temperatures, as normally displayed by ZnO films. The green yellow luminescence associated to these defects was observed at higher annealing temperatures (≥700 °C).     

New approach to treating the energetics of activation processes in the lattice of superionic conductors with intrinsic structural disorder

Using LaF₃-type superionic trifluorides as an example, it is shown that the intrinsic thermal structural disorder not affecting the symmetry of the lattice is embodied in light inelastic scattering spectra. Tools for analyzing the Arrhenius-like temperature dependence of the activation energy of disordering in the superionic conductor lattice are discussed. It is found that activation energy ΔEa found from the temperature dependence of the Raman line width is many times lower than energy Ea responsible for LaF₃ lattice disordering.     

本征磁性拓扑绝缘体MnBi2Te4电子结构的压力应变调控

由于MnBi2Te4电子结构具有对晶格常数的改变相当敏感的特性,本文采用基于密度泛函理论的第一性原理方法对MnBi2Te4反铁磁块体的电子结构施加等体积应变调控.研究发现体系能带结构在材料等体积拉伸和压缩作用下变化灵敏,体系出现绝缘体-金属相变.特别地,当施加特定应变后导带和价带在Γ处出现交叉,体系呈零带隙状态.在此应变下仍可观察到能带反转的现象,具有非平庸的能带拓扑性质.根据不同应变下的电荷密度图,发现等体积应变会影响体系七倍层层间距,其中等体积压缩和拉伸应变可分别增大和减小Te原子层间距,表明等体积压缩有利于降低反铁磁层间耦合.通过等体积压力应变调控,掌握了MnBi2Te4的电子结构的变化规律,这对本征磁性拓扑绝缘体MnBi2Te4的物性研究和实验制备具有重要的指导意义.     

Anomalous disorder-related phenomena in InGaN/GaN multiple quantum well heterosystems

The influences of InGaN/GaN multiple quantum well (MQW) heterostructures with InGaN/GaN and GaN barriers on carrier confinement were investigated. The degree of disordering over a broad range of temperatures from 20 to 300 K was considered. The optical and electrical properties were strongly influenced by structural and compositional disordering of the InGaN/GaN MQW heterostructures. To compare the degree of disordering we examined the temperature dependence of the luminescence spectra and electrical conductance contingent on the Berthelot-type mechanisms in the InGaN/GaN MQW heterostructures. We further considered carrier transport in the InGaN/GaN disordered systems, probability of carrier tunneling, and activation energy of the transport mechanism for devices with InGaN/GaN and GaN barriers. The optical properties of InGaN/GaN disordered heterosystems can be interpreted from the features of the absorption spectra. The anomalous temperature-dependent characteristics of the disordered InGaN/GaN MQW structures were attributable to the enhancement of the exciton confinement.     

General theories and features of interfacial thermal transport

A clear understanding and proper control of interfacial thermal transport is important in nanoscale devices. In this review, we first discuss the theoretical methods to handle the interfacial thermal transport problem, such as the macroscopic model, molecular dynamics, lattice dynamics, and quantum transport theories. Then we discuss various effects that can significantly affect the interfacial thermal transport, such as the formation of chemical bonds at interface, defects, interface roughness, strain, substrates, atomic species, mass ratios, and structural orientations. Then importantly, we analyze the role of inelastic scattering at the interface, and discuss its application in thermal rectifications. Finally, the challenges and promising directions are discussed.     

Reassigning hydrogen-bond centering in dense ice

Hydrogen bonds in H2O ice change dramatically upon compression. Thereby a hydrogen-bonded molecular crystal, ice VII, is transformed to an atomic crystal, ice X. Car-Parrinello simulations reproduce the features of the x-ray diffraction spectra up to about 170 GPa but allow for analysis in real space. Starting from molecular ice VII with static orientational disorder, dynamical translational disordering occurs first via creation of ionic defects, which results in a systematic violation of the ice rules. As a second step, the transformation to an atomic solid and thus hydrogen-bond centering occurs around 110 GPa at 300 K and no novel phase is found up to at least 170 GPa.     

Defects in crystals studied by Raman scattering

Raman studies of crystal defects are reviewed. Raman spectroscopy is a powerful technique and has been used widely for investigating disordered structures. The degree of disorder in a crystal is quantitatively evaluated in terms of the phonon correlation length. The asymmetric Raman line shapes in defective crystals such as microcrystals, ion-implanted semiconductors are well reproduced by the spatial correlation (SC) model. The effect of alloying induced-potential fluctuations on Raman scattering is also explained within the framework of the SC model. In disordered graphite, the in-plane phonon correlation length is obtained from the relative intensity ratio of the disorder induced peak. The initial lattice disordering rates and the relaxation rates of disorder are determined, using real-time Raman measurements during ion irradiation in a scale of seconds. In this way, the phonon confinement due to the local defects is observed in the kinetic manner. Localized vibrational modes of defects in crystals are also described. In particular, Raman observation of the hydrogen molecule in crystalline semiconductors is discussed in detail.     

Atomistic simulations to characterize the influence of applied strain and PKA energy on radiation damage evolution in pure aluminum

Knowledge of defects generation, their mobility, growth rate, and spatial distribution is the cornerstone for understanding the surface and structural evolution of a material used under irradiation conditions. In this study, molecular dynamics simulations were used to investigate the coupled effect of primary knock-on atom (PKA) energy and applied strain (uniaxial and hydrostatic) fields on primary radiation damage evolution in pure aluminum. Cascade damage simulations were carried out for PKA energy ranging between 1 and 20 keV and for applied strain values ranging between ?2% and 2% at the fixed temperature of 300 K. Simulation results showed that as the atomic displacement cascade proceeds under uniaxial and hydrostatic strains, the peak and surviving number of Frenkel point defects increases with increasing tension; however, these increments were more prominent under larger volume changing deformations (hydrostatic strain). The percentage fraction of point defects that aggregate into clusters increases under tension conditions; compared to the reference conditions with no strain, these increases are around 13% and 7% for interstitials and vacancies, respectively (under 2% uniaxial strain), and 19% and 11% for interstitials and vacancies, respectively (under 2% hydrostatic strain). Clusters formed of vacancies and interstitials were both larger under tensile strain conditions, with increases in both the average and maximum cluster sizes. The rate of increase/decrease in the number of Frenkel pairs, their clustering, and their size distributions under expansion/compression strain conditions were higher for higher PKA energies. Overall, the present results suggest that strain effects should be considered carefully in radiation damage environments, specifically for conditions of low temperature and high radiation energy. Compressive strain conditions could be beneficial for materials used in nuclear reactor power systems.     

Structural transition and metallization in liquid selenium

The insulator-metal transitions of different kinds caused by heating above the melting temperature under pressure of tens kilobars and by compressing at the critical temperature to a pressure of about 1.1 kbar occur in liquid selenium. At tens kilobars, metallization is interpreted as the forbidden energy band vanishing due to a gradual structural transition (melting of polymer chains) described by the Clapeyron-Clausius equation. At supercritical temperatures, the insulator-metal transition is caused by percolation of overlapping electron shells (classically accessible spheres) of virtual atoms in molecules Se₂ remaining when polymer chains decay. The percolation threshold in such a system has been found to increase due to coupling of virtual atoms. The thermally activated conductivity in the vicinity of percolation threshold has been calculated and compared with existing experimental data.     

Strain engineering of ion migration in LiCoO2

Strain engineering is a powerful approach for tuning various properties of functional materials. The influences of lattice strain on the Li-ion migration energy barrier of lithium-ions in layered LiCoO₂ have been systemically studied using lattice dynamics simulations, analytical function and neural network method. We have identified two Li-ion migration paths, oxygen dumbbell hop (ODH), and tetrahedral site hop (TSH) with different concentrations of local defects. We found that Li-ion migration energy barriers increased with the increase of pressure for both ODH and TSH cases, while decreased significantly with applied tensile uniaxial c-axis strain for ODH and TSH cases or compressive in-plane strain for TSH case. Our work provides the complete strain-map for enhancing the diffusivity of Li-ion in LiCoO₂, and therefore, indicates a new way to achieve better rate performance through strain engineering.     

Electrophysical properties of water and ice under isentropic compression to megabar pressures

The relative permittivity and specific conductivity of water and ice are measured under isentropic compression to pressures above 300 GPa. Compression is initiated by a pulse of an ultrahigh magnetic field generated by an MK-1 magnetocumulative generator. The sample is placed in a coaxial compression chamber with an initial volume of about 40 cm³. The complex relative permittivity was measured by a fast-response reflectometer at a frequency of about 50 MHz. At the compression of water, its relative permittivity increases to ε = 350 at a pressure of 8 GPa, then drops sharply to ε = 140, and further decreases smoothly. It is shown that measurements of the relative permittivity under isentropic compression make it possible to determine interfaces between ordered and disordered phases of water and ice, as well as to reveal features associated with a change in the activation energy of defects.     

Effect of thermal annealing on sub-band-gap absorptance of microstructured silicon in air

The optical absorption properties of femtosecond-laser-made “black silicon” as a function of the annealing conditions were investigated. We found that the annealing process changes the surface morphology and absorption spectroscopy of the “black silicon” samples, and obtained a maximum sub-band-gap absorptance value of approximately 30% by annealing at 1000 °C for 30 min. The thermal relaxation and atomic structural transformation mechanisms are used to describe the lattice recovery and the increase and decrease of the substitutional dopant atom concentration in the microstructured surface during the annealing. Our results confirm that: i) owing to the thermal relaxation, the lattice defects decrease with the increase of the annealing temperature; ii) the quasi-substitutional and interstitial configurations of the doped atoms transform into substitutional arrangements when the annealing temperature increases; iii) the quasi-substitutional and interstitial configurations with higher energies of the doped atoms transform into interstitial configurations with the lowest energy after high-temperature annealing for a long period of time, causing the deactivation or reactivation of the sub-band-gap absorptance by diffusion. The results demonstrate that the annealing can improve the properties of “black silicon”, including defects repairing, carrier lifetime lengthening, and retention of a high absorptive performance.     

Structure imaging and vanadium substitution in cubic TiCr2 Laves phase

Properties of Laves phase compounds can be tailored by alloying and microstructural engineering. V-substituted cubic TiCr₂ Laves phase has been studied to understand the location of V atoms in the lattice, by structural imaging and first-principle computations. Even though Ti, V and Cr appear next to each other in the periodic table, V preferentially replaces the Ti lattice producing anti-site defects. The defect formation energy for V substitution in Ti and in Cr lattice is 0.29 and 0.40 eV, respectively. V replacement in the Ti lattice generates atomic scale strain. Atomic numbers of V, Ti and Cr being very close, this phase is not quite suitable for incoherent imaging for understanding the structure and the chemistry. Instead, difference in channelling behaviour of electron waves along the Ti columns and along the Cr columns could be exploited to preferentially image the individual atom columns. Nature of the exit phase wave, phase and amplitude has been used to understand the contrast qualitatively. The intensity distribution of any particular atom column that is disturbed by the presence of foreign atom has been used to detect the position of V atoms. This method could be extended to study other Laves phases and complex intermetallic structures to understand their structure, defects and interfaces.