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Register a new userDeciphering chemical order/disorder and material properties at the single-atom level
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Correlating 3D arrangements of atoms and defects with material properties and functionality forms the core of several scientific disciplines. Here, we determined the 3D coordinates of 6,569 iron and 16,627 platinum atoms in a model iron-platinum nanoparticle system to correlate 3D atomic arrangements and chemical order/disorder with material properties at the single-atom level. We identified rich structural variety and chemical order/disorder including 3D atomic composition, grain boundaries, anti-phase boundaries, anti-site point defects and swap defects. We show for the first time that experimentally measured 3D atomic coordinates and chemical species with 22 pm precision can be used as direct input for first-principles calculations of material properties such as atomic magnetic moments and local magnetocrystalline anisotropy. This work not only opens the door to determining 3D atomic arrangements and chemical order/disorder of a wide range of nanostructured materials with high precision, but also will transform our understanding of structure-property relationships at the most fundamental level.
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GeSe and SnSe monochalcogenide monolayers and bilayers undergo a two-dimensional phase transition from a rectangular unit cell to a square unit cell at a temperature $T_c$ well below the melting point. Its consequences on material properties are studied within the framework of Car-Parrinello molecular dynamics and density-functional theory. No in-gap states develop as the structural transition takes place, so that these phase-change materials remain semiconducting below and above $T_c$. As the in-plane lattice transforms from a rectangle onto a square at $T_c$, the electronic, spin, optical, and piezo-electric properties dramatically depart from earlier predictions. Indeed, the $Y-$ and $X-$points in the Brillouin zone become effectively equivalent at $T_c$, leading to a symmetric electronic structure. The spin polarization at the conduction valley edge vanishes, and the hole conductivity must display an anomalous thermal increase at $T_c$. The linear optical absorption band edge must change its polarization as well, making this structural and electronic evolution verifiable by optical means. Much excitement has been drawn by theoretical predictions of giant piezo-electricity and ferroelectricity in these materials, and we estimate a pyroelectric response of about $3times 10^{-12}$ $C/K m$ here. These results uncover the fundamental role of temperature as a control knob for the physical properties of few-layer group-IV monochalcogenides
The effects of chemical disorder on the transport properties of the spin-filter material CrVTiAl are investigated experimentally and theoretically. Synchrotron X-ray diffraction experiments on bulk CrVTiAl and the associated Rietveld analysis indicate that the crystal structure consists primarily of a mixture of a partially ordered B2 phase, a fully disordered A2 phase and a small component of an ordered L2textsubscript{1} or Y phase. High temperature resistivity measurements confirm the existence of a band gap. First-principles, all-electron, self-consistent electronic structure computations show that the chemically disordered A2 and B2 phases are metallic, while the spin-filter properties of the ideal Y-type phase are preserved in the presence of L2textsubscript{1} disorder. The Hall coefficient is found to decrease with increasing temperature, similar to the measured increase in the conductivity, indicating the presence of thermally activated semiconductor-like carriers.
In this work, we propose a new auxetic (negative Poissons ratio values) structure, based on a $gamma$-graphyne structure, here named $Agamma G$ $structure$. Graphynes are 2D carbon allotropes with phenylic rings connected by acetylenic groups. The A$gamma$G structural/mechanical and electronic properties, as well as its thermal stability, were investigated using classical reactive and quantum molecular dynamics simulations. We found that A$gamma$G has a large bandgap of 2.48 eV and is thermally stable at a large range of temperatures. It presents a Youngs modulus that is an order of magnitude smaller than that of graphene or $gamma$-graphyne. The classical and quantum results are consistent and validate that the A$gamma$G is auxetic, both when isolated (vacuum) and when deposited on a copper substrate. We believe that this is the densest auxetic structure belonging to the graphyne-like families.
Interfaces have long been known to be the key to many mechanical and electric properties. To nickel base superalloys which have perfect creep and fatigue properties and have been widely used as materials of turbine blades, interfaces determine the strengthening capacities in high temperature. By means of high resolution scanning transmission electron microscopy (HRSTEM) and 3D atom probe (3DAP) tomography, Srinivasan et al. proposed a new point that in nickel base superalloys there exist two different interfacial widths across the {gamma}/{gamma} interface, one corresponding to an order-disorder transition, and the other to the composition transition. We argue about this conclusion in this comment.
Single atoms and few-atom nanoclusters are of high interest in catalysis and plasmonics, but pathways for their fabrication and stable placement remain scarce. We report here the self-assembly of room-temperature-stable single indium (In) atoms and few-atom In clusters (2-6 atoms) that are anchored to substitutional silicon (Si) impurity atoms in suspended monolayer graphene membranes. Using atomically resolved scanning transmission electron microscopy (STEM), we find that the exact atomic arrangements of the In atoms depend strongly on the original coordination of the Si anchors in the graphene lattice: Single In atoms and In clusters with 3-fold symmetry readily form on 3-fold coordinated Si atoms, whereas 4-fold symmetric clusters are found attached to 4-fold coordinated Si atoms. All structures are produced by our fabrication route without the requirement for electron-beam induced materials modification. In turn, when activated by electron beam irradiation in the STEM, we observe in situ the formation, restructuring and translation dynamics of the Si-anchored In structures: Hexagon-centered 4-fold symmetric In clusters can (reversibly) transform into In chains or In dimers, whereas C-centered 3-fold symmetric In clusters can move along the zig-zag direction of the graphene lattice due to the migration of Si atoms during electron-beam irradiation, or transform to Si-anchored single In atoms. Our results provide a novel framework for the controlled self-assembly and heteroatomic anchoring of single atoms and few-atom clusters on graphene.
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