Continuum field description of crack propagation

We develop continuum field model for crack propagation in brittle amorphous solids. The model is represented by equations for elastic displacements combined with the order parameter equation which accounts for the dynamics of defects. This model captures all important phenomenology of crack propagation: crack initiation, propagation, dynamic fracture instability, sound emission, crack branching and fragmentation.Comment: 4 pages, 5 figures, submitted to Phys. Rev. Lett. Additional information can be obtained from http://gershwin.msd.anl.gov/theor

Atomic Scale Modelling of Two-Dimensional Molecular Self-Assembly on a Passivated Si Surface

International audienceThe self-assembly of two-dimensional (2D) molecular structures on a solid surface relies on the subtle balance between non covalent intermolecular and molecule-surface forces. The energetics of 2D molecular lattices forming different patterns on a passivated semiconductor surface are here investigated by a combination of atomistic simulation methods. Density-functional theory provides structure and charges of the molecules, while metadynamics with empirical forces provides a best guess for the lowest-energy adsorption sites of single molecules and dimers. Subsequently, molecular dynamics simulations of extended molecular assemblies with empirical forces yield the most favorable lattice structures at finite temperature and pressure.The theoretical results are in good agreement with scanning tunneling microscopy observations of self-assembled molecular monolayers on a B-doped Si(111) surface, thus allowing to rationalize the competition of long-range dispersion forces between the molecules and the surface. Such a result demonstrates the interest of this predictive approach for further progress in supramolecular chemistry on semiconductor surface

The Influence of Molecular Adsorption on Elongating Gold Nanowires

Using molecular dynamics simulations, we study the impact of physisorbing adsorbates on the structural and mechanical evolution of gold nanowires (AuNWs) undergoing elongation. We used various adsorbate models in our simulations, with each model giving rise to a different surface coverage and mobility of the adsorbed phase. We find that the local structure and mobility of the adsorbed phase remains relatively uniform across all segments of an elongating AuNW, except for the thinning region of the wire where the high mobility of Au atoms disrupts the monolayer structure, giving rise to higher solvent mobility. We analyzed the AuNW trajectories by measuring the ductile elongation of the wires and detecting the presence of characteristic structural motifs that appeared during elongation. Our findings indicate that adsorbates facilitate the formation of high-energy structural motifs and lead to significantly higher ductile elongations. In particular, our simulations result in a large number of monatomic chains and helical structures possessing mechanical stability in excess of what we observe in vacuum. Conversely, we find that a molecular species that interacts weakly (i.e., does not adsorb) with AuNWs worsens the mechanical stability of monatomic chains.Comment: To appear in Journal of Physical Chemistry

Large-Scale Atomistic Simulations of Environmental Effects on the Formation and Properties of Molecular Junctions

Using an updated simulation tool, we examine molecular junctions comprised of benzene-1,4-dithiolate bonded between gold nanotips, focusing on the importance of environmental factors and inter-electrode distance on the formation and structure of bridged molecules. We investigate the complex relationship between monolayer density and tip separation, finding that the formation of multi-molecule junctions is favored at low monolayer density, while single-molecule junctions are favored at high density. We demonstrate that tip geometry and monolayer interactions, two factors that are often neglected in simulation, affect the bonding geometry and tilt angle of bridged molecules. We further show that the structures of bridged molecules at 298 and 77 K are similar.Comment: To appear in ACS Nano, 30 pages, 5 figure

New insight on the nature of cosmic reionizers from the CEERS survey

The Epoch of Reionization (EoR) began when galaxies grew in abundance and luminosity, so their escaping Lyman continuum (LyC) radiation started ionizing the surrounding neutral intergalactic medium (IGM). Despite significant recent progress, the nature and role of cosmic reionizers are still unclear: in order to define them, it would be necessary to directly measure their LyC escape fraction ($f_{esc}$). However, this is impossible during the EoR due to the opacity of the IGM. Consequently, many efforts at low and intermediate redshift have been made to determine measurable indirect indicators in high-redshift galaxies so that their $f_{esc}$ can be predicted. This work presents the analysis of the indirect indicators of 62 spectroscopically confirmed star-forming galaxies at $6 \leq z \leq 9$ from the Cosmic Evolution Early Release Science (CEERS) survey, combined with 12 sources with public data from other JWST-ERS campaigns. From the NIRCam and NIRSpec observations, we measured their physical and spectroscopic properties. We discovered that on average $6<z<9$ star-forming galaxies are compact in the rest-frame UV ($r_e \sim$ 0.4 kpc), are blue sources (UV-$\beta$ slope $\sim$ -2.17), and have a predicted $f_{esc}$ of about 0.13. A comparison of our results to models and predictions as well as an estimation of the ionizing budget suggests that low-mass galaxies with UV magnitudes fainter than $M_{1500} = -18$ that we currently do not characterize with JWST observations probably played a key role in the process of reionization.Comment: 14 pages, 11 figures, submitted to A&

Elasticity, Stability and Ideal Strength of β\beta -SiC in plane-wave-based ab initio calculations

On the basis of the pseudopotential plane-wave(PP-PW) method and the local-density-functional theory(LDFT), this paper studies energetics, stress-strain relation, stability and ideal strength of $\beta$-SiC under various loading modes, where uniform uniaxial extension and tension, biaxial proportional extension are considered along directions [001] and [111]. The lattice constant, elastic constants and moduli of equilibrium state are calculated, and the results agree well with the experimental data. As the four Si-C bonds along directions [111], [$\bar{1}$11], [11$\bar{1}$] and [1$\bar{1}$1] are not the same under the loading along [111], internal relaxation and the corresponding internal displacements must be considered. We find that, at the beginning of loading, the effect of internal displacement through shuffle and glide plane diminishes the difference among the four Si-C bonds length, but will increase the difference at the subsequent loading, which will result in a crack nucleated on \{111\} shuffle plane and a subsequently cleavage fracture. Thus the corresponding theoretical strength is 50.8 GPa, which agrees well with the recent experiment value, 53.4 GPa. However, with the loading along [001], internal relaxation is not important for tetragonal symmetry. Elastic constants during the uniaxial tension along [001] are calculated. Based on the stability analysis with stiffness coefficients, we find that the spinodal and Born instabilities are triggered almost at the same strain, which agrees with the previous molecular dynamics simulation. During biaxial proportional extension, stress and strength vary proportionally with the biaxial loading ratio at the same longitudinal strain.Comment: 9 pages, 10 figure

Evidence for a Shallow Evolution in the Volume Densities of Massive Galaxies at z=4z=4 to 88 from CEERS

We analyze the evolution of massive (log$_{10}$ [$M_\star/M_\odot$] $>10$) galaxies at $z \sim$ 4--8 selected from the JWST Cosmic Evolution Early Release Science (CEERS) survey. We infer the physical properties of all galaxies in the CEERS NIRCam imaging through spectral energy distribution (SED) fitting with dense basis to select a sample of high redshift massive galaxies. Where available we include constraints from additional CEERS observing modes, including 18 sources with MIRI photometric coverage, and 28 sources with spectroscopic confirmations from NIRSpec or NIRCam wide-field slitless spectroscopy. We sample the recovered posteriors in stellar mass from SED fitting to infer the volume densities of massive galaxies across cosmic time, taking into consideration the potential for sample contamination by active galactic nuclei (AGN). We find that the evolving abundance of massive galaxies tracks expectations based on a constant baryon conversion efficiency in dark matter halos for $z \sim$ 1--4. At higher redshifts, we observe an excess abundance of massive galaxies relative to this simple model. These higher abundances can be explained by modest changes to star formation physics and/or the efficiencies with which star formation occurs in massive dark matter halos, and are not in tension with modern cosmology.Comment: 20 pages, 10 figure

CEERS: Diversity of Lyman-Alpha Emitters during the Epoch of Reionization

We analyze rest-frame ultraviolet to optical spectra of three $z\simeq7.47$ - $7.75$ galaxies whose Ly$\alpha$-emission lines were previously detected with Keck/MOSFIRE observations, using the JWST/NIRSpec observations from the Cosmic Evolution Early Release Science (CEERS) survey. From NIRSpec data, we confirm the systemic redshifts of these Ly$\alpha$ emitters, and emission-line ratio diagnostics indicate these galaxies were highly ionized and metal poor. We investigate Ly$\alpha$ line properties, including the line flux, velocity offset, and spatial extension. For the one galaxy where we have both NIRSpec and MOSFIRE measurements, we find a significant offset in their flux measurements ($\sim5\times$ greater in MOSFIRE) and a marginal difference in the velocity shifts. The simplest interpretation is that the Ly$\alpha$ emission is extended and not entirely encompassed by the NIRSpec slit. The cross-dispersion profiles in NIRSpec reveal that Ly$\alpha$ in one galaxy is significantly more extended than the non-resonant emission lines. We also compute the expected sizes of ionized bubbles that can be generated by the Ly$\alpha$ sources, discussing viable scenarios for the creation of sizable ionized bubbles ($>$1 physical Mpc). The source with the highest-ionization condition is possibly capable of ionizing its own bubble, while the other two do not appear to be capable of ionizing such a large region, requiring additional sources of ionizing photons. Therefore, the fact that we detect Ly$\alpha$ from these galaxies suggests diverse scenarios on escape of Ly$\alpha$ during the epoch of reionization. High spectral resolution spectra with JWST/NIRSpec will be extremely useful for constraining the physics of patchy reionization.Comment: Submitted to ApJ (18 pages, 7 figures, 2 tables

The Physical Conditions of Emission-Line Galaxies at Cosmic Dawn from JWST/NIRSpec Spectroscopy in the SMACS 0723 Early Release Observations

We present rest-frame optical emission-line flux ratio measurements for five $z>5$ galaxies observed by the JWST Near-Infared Spectrograph (NIRSpec) in the SMACS 0723 Early Release Observations. We add several quality-control and post-processing steps to the NIRSpec pipeline reduction products in order to ensure reliable relative flux calibration of emission lines that are closely separated in wavelength, despite the uncertain \textit{absolute} spectrophotometry of the current version of the reductions. Compared to $z\sim3$ galaxies in the literature, the $z>5$ galaxies have similar [OIII]$\lambda$5008/H$\beta$ ratios, similar [OIII]$\lambda$4364/H$\gamma$ ratios, and higher ($\sim$0.5 dex) [NeIII]$\lambda$3870/[OII]$\lambda$3728 ratios. We compare the observations to MAPPINGS V photoionization models and find that the measured [NeIII]$\lambda$3870/[OII]$\lambda$3728, [OIII]$\lambda$4364/H$\gamma$, and [OIII]$\lambda$5008/H$\beta$ emission-line ratios are consistent with an interstellar medium that has very high ionization ($\log(Q) \simeq 8-9$, units of cm~s$^{-1}$), low metallicity ($Z/Z_\odot \lesssim 0.2$), and very high pressure ($\log(P/k) \simeq 8-9$, units of cm$^{-3}$). The combination of [OIII]$\lambda$4364/H$\gamma$ and [OIII]$\lambda$(4960+5008)/H$\beta$ line ratios indicate very high electron temperatures of $4.1<\log(T_e/{\rm K})<4.4$, further implying metallicities of $Z/Z_\odot \lesssim 0.2$ with the application of low-redshift calibrations for ``$T_e$-based'' metallicities. These observations represent a tantalizing new view of the physical conditions of the interstellar medium in galaxies at cosmic dawn.Comment: Accepted for publication in AAS Journals. 14 pages, 6 figures, 3 table