Thermal Motion Of Atoms Research Articles

Velocity Scanning Tomography for Room-Temperature Quantum Simulation.

Quantum simulation offers an analog approach for exploring exotic quantum phenomena using controllable platforms, typically necessitating ultracold temperatures to maintain the quantum coherence. Superradiance lattices (SLs) have been harnessed to simulate coherent topological physics at room temperature, but the thermal motion of atoms remains a notable challenge in accurately measuring the physical quantities. To overcome this obstacle, we implement a velocity scanning tomography technique to discern the responses of atoms with different velocities, allowing cold-atom spectroscopic resolution within room-temperature SLs. By comparing absorption spectra with and without atoms moving at specific velocities, we can derive the Wannier-Stark ladders of the SL across various effective static electric fields, their strengths being proportional to the atomic velocities. We extract the Zak phase of the SL by monitoring the ladder frequency shift as a function of the atomic velocity, effectively demonstrating the topological winding of the energy bands. Our research signifies the feasibility of room-temperature quantum simulation and facilitates their applications in quantum information processing.

Molecular dynamics method to investigate the interaction energy and mechanical properties of the reinforced graphene aerogel with paraffin as the phase change material in the presence of different external heat fluxes

BackgroundGraphene aerogels (GA), known for their exceptional lightweight and sturdy characteristics, present a promising avenue for improving thermal energy (TE) storage and transfer efficiency. It might be possible to make better thermal management systems in fields like electronics, aerospace, and energy storage by studying how heat flux (HF) affects the strength and stability of graphene aerogels. MethodsThe study used molecular dynamics (MD) simulation to investigate how the mechanical properties of graphene aerogels strengthened with paraffin as phase change material (PCM) change in response to external heat flux (EHF). These simulation methods provided a detailed view of molecular interactions and dynamics at the atomic level, allowing researchers to understand the behavior of materials under various conditions. The change in toughness, interaction energy (IE), Young's modules (YM), and ultimate strength (US) was examined for this reason. Significant findingsThe results indicate that when the HF increased from 0.1 to 0.3 W/m2, the ultimate strength and Young's modules increased from 8.91 and 5.37 GPa to 14.546 and 8.59 GPa, respectively. These values declined when HF increased by more than 0.3 W/m2. When EHF went up to 0.3 W/m², these graphene aerogel properties went up. This was because the atoms moved around more and there were more bonding contacts among the graphene sheets, which made the structure of material stronger. However, at heat flux levels exceeding 0.3 W/m², excessive thermal energy may lead to thermal degradation, causing bond breakage and loss of structural integrity, ultimately resulting in a decrease in these mechanical properties. Also, the results reveal that interaction energy increased from -1522.098 to -1546.325 eV as external HF increased to 0.3 W/m2. The thermal motion of atoms enhanced as the HF increased, enabling closer clustering and better alignment of graphene sheets, thereby strengthening their interactions. This study gave us useful information about how to improve the mechanical properties of graphene aerogels in different HF conditions. This made it more likely that these materials can be used in energy storage systems and thermal management.

Cryogenic Atom Probe Tomograph to Resolve Confined Electrochemical Interfaces

Atom Probe Tomography (APT) is an analysis technique capable of providing a 3-dimensional, element-sensitive map of needle-shaped samples (where the tip radius is about 50 nm) with sub-nanometre resolution [1]. APT analysis is carried out at temperatures in the range of 25-75 K to limit the thermal motion of surface atoms which improves the spatial and mass resolution. As a result, this enables the analysis of frozen liquids, and by extension solid-liquid interfaces, by so-called “cryo-APT”. While this was historically challenging, recent advancements in UHV-cryogenic transfer and sample preparation methods now make it possible for the atomic scale analysis of interfacial species in electrochemical systems [2-4].In this study, we will attempt to explore the effect of nanoscale geometrical confinement on the distribution of interfacial ions for the first time and to resolve the electric double layer, using cryo-APT. We will describe the workflow for cryo-APT sample preparation to study confined solid-liquid interfaces, using nanoporous gold as a template material with a frozen sodium iodide solution inside its pores. APT reconstructions will allow 3-dimensional mapping of aqueous interfacial species, helping to develop our understanding of the structure of the electric double layer under nanoscale geometrical confinement. The attached Figure shows an SEM image of the later stages of cryo-FIB milling of an APT tip of frozen deionised water and 50 mM sodium iodide and a segment of the related APT atom map reconstruction.

Mode analysis of spin field of thermal atomic ensembles

The spin dynamics in a thermal atomic vapor cell have been investigated thoroughly over the past decades and have proven to be successful in quantum metrology and memory owing to their long coherent time and manipulation convenience. The existing mean field analysis of spin dynamics among the whole cell is sometimes inaccurate due to the non-uniformity of the ensemble and spatial coupling of multi-physical fields interacting with the ensembles. Here we perform mode analysis onto the quasi-continuous spin field including atomic thermal motion to derive Bloch mode equations and obtain corresponding analytical solutions in diffusion regime. We demonstrate that the widely used mean field dynamics of thermal gas is a particular case in our solution, corresponding to the uniform spatial mode. This mode analysis approach offers a precise method for analyzing the dynamics of the spin ensemble in greater detail from a field perspective, enabling the effective determination of spatially non-uniform multi-physical fields coupling with the spin ensembles, which cannot be accurately analyzed by the mean field method. Furthermore, this work paves the way to address quantum noises and relaxation mechanisms associated with non-uniform fields and inter-atomic interactions, which limit further improvement of ultra-sensitive spin-based sensors.

Impact of random nanoscale roughness on gas-scattering dynamics.

The impact of nanoscale wall roughness on rarefied gas transport is widely acknowledged, yet the associated scattering dynamics largely remain elusive. In this paper, we develop a scattering kernel for surfaces having nanoscale roughness that distinctly characterizes the two major types of interactions between gas molecules and rough surfaces. Namely these are (a) the weak perturbations arising from the thermal motion of wall atoms, essentially gas-phonon collisions, which are captured by the well-established Cercignani-Lampis model, and (b) the hard collisions owing to the irregularities of the rough, static potential energy surface, which are generally described by the fully diffuse model. Drawing an analogy between wave-surface and gas-surface scattering, a pseudo Debye-Waller factor is incorporated into the modeling as a weighting coefficient to allow the transition between smooth and rough surface conditions. The proposed scattering kernel is validated through high-fidelity molecular dynamics simulations that are performed for systems with varying roughness, temperature, and gas-surface combinations. The results indicate that the model well captures the scattering dynamics of gas molecular beams impinging on surfaces at different velocities, specifically for the accommodation coefficients and reflection patterns. Additionally, in flow and heat transport cases, it accurately predicts macroscopic quantities such as velocity slip and temperature jumps across the range of tested conditions.

On: X-ray diffraction from the electron gas in monatomic metallic hydrogen

Solid hydrogen is expected to become a monatomic metal under sufficiently high compression. With hydrogen having only a single valence electron and no ion core, the nature of x-ray diffraction patterns from the electron gas of monatomic metallic hydrogen is uncertain, and it is unclear whether they may yield enough information for a crystal structure determination. With emphasis on the Cs-IV-type ( I41/amd ) structure predicted for hydrogen at ∼500 GPa, the electron density distributions, zero-point and thermal atomic motion, and x-ray diffraction intensities are determined from first-principles calculations for several candidate phases of metallic hydrogen. It is shown that the electron distribution is much more structured than might be expected from the commonly employed free-electron-gas picture, and in fact more modulated than what is obtained from the superposition of free-atom charge densities. We demonstrate that an identification of the crystal structure of monatomic metallic hydrogen from x-ray diffraction is fundamentally possible and discuss the possibility of single-crystal diffraction from metallic hydrogen. An atomic scattering factor for the hydrogen atom in monatomic metallic hydrogen is constructed to aid the quantitative analysis of diffraction intensities from future x-ray diffraction experiments.

Molecular Dynamics Simulation Research on Fe Atom Precipitation Behaviour of Cu-Fe Alloys during the Rapid Solidification Processes.

To explore the crystalline arrangement of the alloy and the processes involving iron (Fe) precipitation, we employed molecular dynamics simulation with a cooling rate of 2 × 1010 for Cu100-XFeX (where X represents 1%, 3%, 5%, and 10%) alloy. The results reveal that when the Fe content was 1%, Fe atoms consistently remained uniformly distributed as the temperature of the alloy decreased. Further, there was no Fe atom aggregation phenomenon. The crystal structure was identified as an FCC-based Cu crystal, and Fe atoms existed in the matrix in solid solution form. When the Fe content was 3%, Fe atoms tended to aggregate with the decreasing temperature of the alloy. Moreover, the proportion of BCC crystal structure exhibited no obvious changes, and the crystal structure remained FCC-based Cu crystal. When the Fe content was between 5% and 10%, the Fe atoms exhibited obvious aggregation with the decreasing temperature of the alloy. At the same time, the aggregation phenomenon was found to be more significant with a higher Fe content. Fe atom precipitation behaviour can be delineated into three distinct stages. The initial stage involves the gradual accumulation of Fe clusters, characterised by a progressively stable cluster size. This phenomenon arises due to the interplay between atomic attraction and the thermal motion of Fe-Fe atoms. In the second stage, small Fe clusters undergo amalgamation and growth. This growth is facilitated by non-diffusive local structural rearrangements of atoms within the alloy. The third and final stage represents a phase of equilibrium where both the size and quantity of Fe clusters remain essentially constant following the crystallisation of the alloy.

Laser manufacturing of spatial resolution approaching quantum limit

Atomic and close-to-atom scale manufacturing is a promising avenue toward single-photon emitters, single-electron transistors, single-atom memory, and quantum-bit devices for future communication, computation, and sensing applications. Laser manufacturing is outstanding to this end for ease of beam manipulation, batch production, and no requirement for photomasks. It is, however, suffering from optical diffraction limits. Herein, we report a spatial resolution improved to the quantum limit by exploiting a threshold tracing and lock-in method, whereby the two-order gap between atomic point defect complexes and optical diffraction limit is surpassed, and a feature size of <5 nm is realized. The underlying physics is that the uncertainty of local atom thermal motion dominates electron excitation, rather than the power density slope of the incident laser. We show that the colour centre yield in hexagonal boron nitride is transformed from stochastic to deterministic, and the emission from individual sites becomes polychromatic to monochromatic. As a result, single colour centres in the regular array are deterministically created with a unity yield and high positional accuracy, serving as a step forward for integrated quantum technological applications.

Size effects in molecular dynamic simulations of fracture in bcc iron crystals

Three-dimensional (3D) simulations via molecular dynamics (MD) show that the brittle or ductile behavior of the atomistic samples with the edge crack (001)[110] (crack plane/crack front) depend on size of the self-similar atomistic crystals. Since the basic continuum predictions concerning cracks do not consider the random thermal atomic motion, we are restricted in this study to MD simulations with initial temperature of 0 K. For all samples tested, the crack initiation is brittle. However, the subsequent crack growth can be inhibited by twin formation on oblique planes {112}, crack branching along {011} planes and new dislocation emissions on {123} slip planes and the final fracture can also be then ductile, which depends predominantly on the thickness of the atomistic sample. The representative quantity, the atomistic fracture toughness initially increases with increasing sample thickness and later saturates near Griffith level for plane strain state along the crack front. The tested loading rates are equivalent to a cross head speed of 0.833 · 10−4 m s−1 used in one our previous experiment. These new MD results comply with the stress analysis performed by the anisotropic linear fracture mechanics (LFM) and with some experimental observations.

Effects of temperature and charged vacancies on electronic and optical properties of β-Ga2O3 after radiation damage.

β-Ga2O3 as an ultra-wide bandgap material is widely used in space missions and nuclear reactor environments. It is well established that the physical properties of β-Ga2O3 would be affected by radiation damage and temperature in such application scenarios. Defects are inevitably created in β-Ga2O3 upon irradiation and their dynamic evolution is positively correlated with the thermal motion of atoms as temperature increases. This work utilizes first-principles calculations to investigate how temperature influences the electronic and optical properties of β-Ga2O3 after radiation damage. It finds that the effect of p-type defects caused by Ga vacancies on optical absorption diminishes as temperature increases. The high temperature amplifies the effect of oxygen vacancies to β-Ga2O3, however, making n-type defects more pronounced and accompanied by an increase in the absorption peak in the visible band. The self-compensation effect varies when β-Ga2O3 contains both Ga vacancies and O vacancies at different temperatures. Moreover, in the case of Ga3- (O2+) vacancies, the main characters of p(n)-type defects caused by uncharged Ga0 (O0) vacancies disappear. This work aims to understand the evolution of physical properties of β-Ga2O3 under irradiation especially at high temperatures, and help analyze the damage mechanism in β-Ga2O3-based devices.

Effects of the wall temperature on the boiling process and the molecular dynamics behavior of the liquid hydrogen on a flat aluminum wall

Understanding the nucleation mechanism and boiling heat transfer characteristics of liquid hydrogen is a key issue in the development of liquid hydrogen storage systems. However, the current methods of experimental and mesoscopic or macroscopic scale continuous flow simulations suffer from the problems of large study scales and undetermined initial boundary conditions. The purpose of this study is to reveal the bubble nucleation mechanism and bubble development process of liquid hydrogen on the surface of heating plate at the molecular scale, and to investigate the effect of different heating plate temperature on bubble growth, during thin film boiling. In this research, molecular dynamics simulation is used to combine molecular position distribution with energy analysis and explain the molecular behavior. The effect of heating temperature on different phase transition stages of liquid hydrogen is also investigated by varying the heating surface temperature. In this study, the bubble nucleation, bubble development and merging of liquid hydrogen on the heating surface were successfully observed. It is shown that increasing the heating temperature has a small effect on the bubble growth rate and liquid layer thickness in the nucleation boiling stage, and mainly affects the gas film growth rate in the film boiling stage. The bubbles are extremely unstable at the initial stage of generation. Within 1 fs of the first appearance of bubbles, which are associated with random micro-pits caused by thermal motion of solid atoms, bubbles move on the surface of the heating plate. This study found a phenomenon that bubbles firstly generated and then disappeared. This paper provides a new idea for the nucleation mechanism and boiling heat transfer study of liquid hydrogen. Moreover, it provides a solution to the problems of liquid hydrogen phase change research.

Transition metal hydrides – can quantum crystallography provide accurate positions and thermal motions of hydrogen atoms?

Transition metal hydrides – can quantum crystallography provide accurate positions and thermal motions of hydrogen atoms?

Mineral evolution mechanism of Zinc-slag during high-temperature reactive process

The mineral transformation mechanism, microstructure evolution and chemical reactivity of Zinc-slag sintered at 1350–1550 °C for 10–60 min were systematically studied using Fe2O3, Al2O3, SiO2, CaO, MgO and ZnO as raw simulation materials. The molar ratio, sintering temperature and duration could affect the ions diffusion and migration in molten state attributing to the acid-base equilibrium and the energy of atomic thermal motion, and then influence the phase formation and transition process. Meanwhile, the FactSage software was used to calculate the equilibrium polyphase diagram for predicting the phase transformation mechanism of non-equilibrium system, while the Si4+ and Al3+ react with Ca2+ easily due to the tetrahedral structure. The phase composition of Zinc-slag contains Ca2Al2SiO7, Ca3(Si3O9), ZnFe2O4, Fe2O3, SiO2 and Fe when sintered at 1500 °C for 60 min, and it also has the optimal Zinc recovery efficiency of 91% with 1.2 mol/L H2SO4 and 0.04 mol/L H2S2O8 attributing to the large layer spacing and uniform distribution of ZnFe2O4. The lime sinter process with acid-leaching technology is beneficial to effectively improve the utilization rate of Zinc-slag, and it also could provide a strategy to solve the environmental pollution problem caused by industrial waste slag.

Proposal for practical Rydberg quantum gates using a native two-photon excitation

Rydberg quantum gate serving as an indispensable computing unit for neutral-atom quantum computation, has attracted intense research efforts for the last decade. However, the state-of-the-art experiments have not reached the high gate fidelity as predicted by most theories due to the unexpected large loss remaining in Rydberg and intermediate states. In this paper, we report our findings in constructing a native two-qubit controlled-NOT gate based on pulse optimization. We focus on the method of commonly-used two-photon Rydberg excitation with smooth Gaussian-shaped pulses which is straightforward for experimental demonstration. By utilizing optimized pulse shapes the scheme reveals a remarkable reduction in the decays from Rydberg and intermediate states, as well as a high-tolerance to the residual thermal motion of atoms. We extract a conservative lower bound for the gate fidelity after taking into account the experimental imperfections. Our results not only reduce the gap between experimental and theoretical prediction because of the optimal control, but also facilitate the connectivity of distant atomic qubits in a larger atom array by reducing the requirement of strong blockade, which is promising for developing multiqubit quantum computation in large-scale atomic arrays.

An investigation of the validity of LEFM at the nanoscale in amorphous materials using the atomistic J-integral including entropic effect

The objective of this paper is threefold: (a) to determine the validity of applying the continuum-based linear elastic fracture mechanics (LEFM) to investigate fracture processes at the discrete atomic level in amorphous materials, such as polymers, (b) to quantify the contribution from entropic effects to the J-integral at the nanoscale due to the thermal motion of atoms, and (c) to demonstrate that the atomistic J-integral can be applied to extract the cohesive traction-separation law at a nanoscale notch-tip as a material property in a polymer when specific modeling criteria are obeyed. Verification of the atomistic J-integral algorithm was performed using toughness data for a monocrystalline graphene sheet, before application to a polymer. A generic epoxy polymer (EPON 862-DETDA) was selected for this study, and the simulations were carried out using molecular dynamics (MD). Furthermore, atomistic J-integral was employed as a nanoscale fracture metric to explore flaw tolerance at the nanoscale and to build a methodology to evaluate and predict the material’s initiation fracture toughness. For this purpose, three MD models of edge-notched specimens that are geometrically similar to the ASTM standard compact tension (CT) specimens were developed, each with a different nano-size notch length to study the effect of notch size on toughness and strength. Significant deviation of peak atomistic J-integral values from LEFM-based macro-scale fracture toughness values for epoxy was observed at notch lengths below a critical threshold crack length, indicating that LEFM is not applicable below this length scale. Entropic effects arise in materials at the micro/nano scale due to the random thermal motion of atoms and molecules, especially near crack faces. Results from our MD simulations demonstrated a significant entropic contribution to the atomistic J-integral, especially at elevated temperatures. Notch-size independence of the cohesive traction-separation law near a nanoscale subcritical notch and the effect of temperature were also demonstrated using the atomistic J-integral.

All-optical quantum information processing via a single-step Rydberg blockade gate.

One of the critical elements in the realization of the quantum internet are deterministic two-photon gates. This CZ photonic gate also completes a set of universal gates for all-optical quantum information processing. This article discusses an approach to realize a high fidelity CZ photonic gate by storing both control and target photons within an atomic ensemble using non-Rydberg electromagnetically induced transparency (EIT) followed by a fast, single-step Rydberg excitation with global lasers. The proposed scheme operates by relative intensity modulation of two lasers used in Rydberg excitation. Circumventing the conventional π-gap-π schemes, the proposed operation features continuous laser protection of the Rydberg atoms from the environment noise. The complete spatial overlap of stored photons inside the blockade radius optimizes the optical depth and simplifies the experiment. The coherent operation here is performed in the region that was dissipative in the previous Rydberg EIT schemes. Encountering the main imperfection sources, i.e., the spontaneous emission of the Rydberg and intermediate levels, population rotation errors, Doppler broadening of the transition lines, storage/retrieval efficiency, and atomic thermal motion induced decoherence, this article concludes that with realistic experimental parameters 99.7% fidelity is achievable.

Hirshfeld Atom Refinement of Metal-Organic Complexes: Treatment of Hydrogen Atoms Bonded to Transition Metals.

Hydrogen positions in hydrides play a key role in hydrogen storage materials and high-temperature superconductors. Our recently published study of five crystal structures of transition-metal-bound hydride complexes showed that using aspherical atomic scattering factors for Hirshfeld atom refinement (HAR) resulted in a systematic elongation of metal-hydrogen bonds compared to using spherical scattering factors with the Independent Atom Model (IAM). Even though only standard-resolution X-ray data was used, for the highest-quality data, we obtained excellent agreement between the X-ray and the neutron-derived bond lengths. We present an extended version of this study including 10 crystal structures of metal-organic complexes containing hydrogen atoms bonded to transition-metal atoms for which both X-ray and neutron data are available. The neutron structures were used as a benchmark, and the X-ray structures were refined by applying Hirshfeld atom refinement using various basis sets and DFT functionals in order to investigate the influence of the technical aspects on the length of metal-hydrogen bonds. The result of including relativistic effects in the Hamiltonian and using a cluster of multipoles simulating interactions with a crystal environment during wave function calculations was examined. The effect of the data quality on the final result was also evaluated. The study confirms that a high quality of experimental data is the key factor allowing us to obtain significant improvement in transition metal (TM)-hydrogen bond lengths from HAR in comparison with the IAM. Individual adjustments and better choices of the basis set can improve hydrogen positions. Average differences between TM-H bond lengths obtained with various DFT functionals upon including relativistic effects or between double-ζ and triple-ζ basis sets were not statistically significant. However, if all bonds formed by H atoms were considered, significant differences caused by different refinement strategies were observed. Finally, we examined the refinement of atomic thermal motions. Anisotropic refinement of hydrogen thermal motions with HAR was feasible only in some cases, and isotropically refined hydrogen thermal motions were in similar agreement with neutron values whether obtained with HAR or with the IAM.

Study on Interface Mechanical Properties of Graphene/Copper Matrix Composites

Graphene/copper matrix composites have a wide range of application prospects, but the mechanical properties of the interface have been one of the key problems restricting their wide application. In this paper, the mechanical behaviors at the interface of graphene/copper matrix composites, such as pulling up, pulling out, and cohesion, and the effects of temperature and graphene content on them were studied by the molecular dynamics method. The results show that the pull-up force and cohesiveness show two stages in the whole process. The pulling force increases rapidly and then decreases to 0 slowly. The pull-out force shows three stages: it rises rapidly at first, then fluctuates continuously, and finally drops to 0. The mechanical properties of the interface deteriorated with the increase in temperature. When the temperature increased from 0 K to 1100 K, the interface normal strength, shear strength, and cohesion strength of the interface decreased by 26.3%, 32.9%, and 24.8%, respectively. In addition, with the increase in graphene content, the normal strength of the interface increases, the shear strength decreases, and the cohesion strength almost stays the same. When the graphene content increases from 6.71 at% to 11.75 at%, the normal strength increases by 6.8%, while the shear strength decreases by 37.4%. The influence mechanism of temperature and content is explained from the aspects of the influence of atomic thermal motion and the hindering effect of graphene on the dislocation motion of the copper matrix. The relevant results have certain reference values for the engineering application and theoretical research of graphene/copper composites.

A practical guide to electromagnetically induced transparency in atomic vapor

This tutorial introduces the theoretical and experimental basics of electromagnetically induced transparency (EIT) in thermal alkali vapors. We first give a brief phenomenological description of EIT in simple three-level systems of stationary atoms and derive analytical expressions for optical absorption and dispersion under EIT conditions. Then we focus on how the thermal motion of atoms affects various parameters of the EIT system. Specifically, we analyze the Doppler broadening of optical transitions, ballistic versus diffusive atomic motion in a limited-volume interaction region, and collisional depopulation and decoherence. Finally, we discuss the common trade-offs important for optimizing an EIT experiment and give a brief ‘walk-through’ of a typical EIT experimental setup. We conclude with a brief overview of current and potential EIT applications.

Capturing the Random Walk with Toys

The early 20th century marked a number of transformational experimental and theoretical discoveries in physics. Among them is one that is often neglected in the introductory physics curriculum, which revolutionized our understanding of the molecular world. Evidence for the thermal motions of atoms was first observed by Perrin in 1909, which had been based on the predictions outlined by Einstein in his doctoral dissertation in 1905. Perrin’s experiment was the first to establish a value for the fundamental constant Avogadro’s number, which is the number of atoms in a mole. The theoretical underpinnings of Einstein’s work are an elegant example of the connection between mechanics and thermodynamics and its application to atomic motion. The experiments of Perrin are easily accessible to undergraduate labs. The conceptual simplicity of the topic and its foundational application to chemical diffusion and thermodynamics advocate strongly for its incorporation into the introductory physics sequence and particularly for students in the health sciences.