skip to main content
US FlagAn official website of the United States government
dot gov icon
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
https lock icon
Secure .gov websites use HTTPS
A lock ( lock ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.


Title: High-throughput calculation of atomic planar density for compounds
A large collection of element-wise planar densities for compounds obtained from the Materials Project is calculated using brute force computational geometry methods, where the planar density is given by the total fractional area of atoms intersecting a supercell's crystallographic plane divided by the area of the supercell's crystallographic plane. It is demonstrated that the element-wise maximum lattice plane densities can be useful as machine learning features. The methods described here are implemented in an open-source Mathematica package hosted at https://github.com/sgbaird/LatticePlane.  more » « less
Award ID(s):
1651668
PAR ID:
10340389
Author(s) / Creator(s):
;
Date Published:
Journal Name:
Journal of Applied Crystallography
Volume:
55
Issue:
2
ISSN:
1600-5767
Page Range / eLocation ID:
380 to 385
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. Abstract Many attachments to a scanning electron microscope (SEM), such as energy dispersive x‐ray spectroscopy, extend its function significantly. Typically, the application of such attachments requires that the specimen has a planar surface at a specific orientation. It is a challenge to make the plane of a microscale specimen satisfy the orientation requirement since they are visible only in an SEM. An in‐situ procedure is needed to adjust specimen orientation by using stage rotation and tilting functions, in the process of which the key is to determine the initial orientation. This study proposed and tested top‐down and side‐view approaches to determine the orientation of a planar surface inside an SEM. In the top‐down one, the projected area is monitored on SEM images as stage rotation and tilt angles are adjusted. When the surface normal is along the electron beam direction, the area has a maximum value. In the side‐view approach, the stage is adjusted so that the projection appears to be a straight horizontal line on the SEM image. Once the orientation of the specimen for top‐down or side‐view observation is determined, the original can be calculated, and a desired orientation can be realized by manipulating the stage. The procedures have been tested by analyzing planar surfaces of spherical particles in Al‐Cu‐Fe alloy in the form of facets. The measured angles between two surfaces are consistent with those expected from crystallographic consideration within 2.7° and 1.7° for the top‐down and side‐view approaches, respectively. Research HighlightsTop‐down and side‐view approaches have been proposed and tested for in‐situ determination of specimen planar surface orientation in a Scanning Electron Microscope.The measured angles between two surfaces are consistent with those expected from crystallographic consideration within 2.7° and 1.7° for the top‐down and side‐view approaches, respectively. 
    more » « less
  2. The emerging class of multi-principal element alloy (MPEA) processes superior mechanical properties and has great potential for applications in extreme environments. In this work, the synergic effect of the Cr content and crystallographic orientation on the deformation behaviors of single-crystal CrCoFeNi MPEAs has been investigated by atomistic simulations. We have found distinct differences in dislocation activities, deformation microstructures, and mechanical behaviors in the model MPEAs, which depend on crystallographic orientations, Cr concentration, and the number of activated slip systems. When multiple slip systems are triggered along [100] and [111] orientations, Shockley partial activation and their interaction are predominant, leading to the formation of sessile dislocations and a dense dislocation network. When only two slip systems of Shockley partials are favored along the [110] direction, the influence of Cr concentration and planner defect energies emerges. At low Cr concentration, the double planar slip of Shockley partials results in deformation-induced nanotwins. At high Cr concentration, the partial dislocations of a single slip plane become dominant, attaining the highest volume fraction of deformation-induced phase transformation. The results provide a fundamental understanding of deformation mechanisms in MPEAs, elucidating the synergic effect of crystal orientation and composition on tunning the mechanical behaviors. 
    more » « less
  3. Abstract Fully soft bistable mechanisms have shown extensive applications ranging from soft robotics, wearable devices, and medical tools, to energy harvesting. However, the lack of design and fabrication methods that are easy and potentially scalable limits their further adoption into mainstream applications. Herein, a top–down planar approach is presented by introducing Kirigami‐inspired engineering combined with a pre‐stretching process. Using this method, Kirigami‐Pre‐stretched Substrate‐Kirigami trilayered precursors are created in a planar manner; upon release, the strain mismatch—due to the pre‐stretching of substrate—between layers will induce an out‐of‐plane buckling to achieve targeted 3D bistable structures. By combining experimental characterization, analytical modeling, and finite element simulation, the effect of the pattern size of Kirigami layers and pre‐stretching on the geometry and stability of resulting 3D composites is explored. In addition, methods to realize soft bistable structures with arbitrary shapes and soft composites with multistable configurations are investigated, which may encourage further applications. This method is demonstrated by using bistable soft Kirigami composites to construct two soft machines: (i) a bistable soft gripper that can gently grasp delicate objects with different shapes and sizes and (ii) a flytrap‐inspired robot that can autonomously detect and capture objects. 
    more » « less
  4. Structural integrity and quality of short fiber composite parts produced by Big Area Additive Manufacturing (BAAM) are largely affected by inherent bead microstructural features such as voids. Unfortunately, our understanding of void nucleation and evolution during polymer deposition process is lacking. Flow modeling focused on the associated microstructural formation provides a means for better understanding the process-structure-properties relations in large area extrusion deposition additive manufacturing of fiber reinforced composites. Our prior computational effort that investigated mechanisms that may promote micro-void formation was based on 2-dimensional planar models of a single ellipsoidal fiber motion in purely viscous polymer extrusion/deposition flow through a BAAM nozzle. Here we present a 3D finite element modelling approach to simulate single fiber out-of-plane rotations utilizing velocity and velocity gradient values computed along streamlines obtained from a 3D extrusion/deposition simulation of the BAAM polymer deposition process. The pressure distribution on the fiber’s surface along the flow path provides new insight into potential micro-void nucleation mechanism. Results show low pressure regions occur near the fiber’s surface which varies across the printed bead and through its thickness. 
    more » « less
  5. The anisotropic permittivity parameters of monoclinic single crystal lutetium oxyorthosilicate, Lu2SiO5 (LSO), have been determined in the terahertz spectral range. Using terahertz generalized spectroscopic ellipsometry (THz-GSE), we obtained the THz permittivities along the a, b, and c⋆ crystal directions, which correspond to the εa, εb, and εc⋆ on-diagonal tensor elements. The associated off diagonal tensor element εac⋆ was also determined experimentally, which is required to describe LSO's optical response in the monoclinic a–c crystallographic plane. From the four tensor elements obtained in the model fit, we calculate the direction of the principal dielectric axes in the a–c plane. We find good agreement when comparing THz-GSE permittivities to the static permittivity tensors from previous infrared and density functional theory studies. 
    more » « less