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: Promising Bialkali Bismuthides Cs(Na, K)2Bi for High-Performance Nanoscale Electromechanical Devices: Prediction of Mechanical and Anisotropic Elastic Properties under Hydrostatic Tension and Compression and Tunable Auxetic Properties
Using first-principles calculations, we predict highly stable cubic bialkali bismuthides Cs(Na, K)2Bi with several technologically important mechanical and anisotropic elastic properties. We investigate the mechanical and anisotropic elastic properties under hydrostatic tension and compression. At zero pressure, CsK2Bi is characterized by elastic anisotropy with maximum and minimum stiffness along the directions of [111] and [100], respectively. Unlike CsK2Bi, CsNa2Bi exhibits almost isotropic elastic behavior at zero pressure. We found that hydrostatic tension and compression change the isotropic and anisotropic mechanical responses of these compounds. Moreover, the auxetic nature of the CsK2Bi compound is tunable under pressure. This compound transforms into a material with a positive Poisson’s ratio under hydrostatic compression, while it holds a large negative Poisson’s ratio of about −0.45 along the [111] direction under hydrostatic tension. An auxetic nature is not observed in CsNa2Bi, and Poisson’s ratio shows completely isotropic behavior under hydrostatic compression. A directional elastic wave velocity analysis shows that hydrostatic pressure effectively changes the propagation pattern of the elastic waves of both compounds and switches the directions of propagation. Cohesive energy, phonon dispersion, and Born–Huang conditions show that these compounds are thermodynamically, mechanically, and dynamically stable, confirming the practical feasibility of their synthesis. The identified mechanisms for controlling the auxetic and anisotropic elastic behavior of these compounds offer a vital feature for designing and developing high-performance nanoscale electromechanical devices.  more » « less
Award ID(s):
2110603
PAR ID:
10374298
Author(s) / Creator(s):
; ; ;
Date Published:
Journal Name:
Nanomaterials
Volume:
11
Issue:
10
ISSN:
2079-4991
Page Range / eLocation ID:
2739
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. Abstract Mechanical metamaterials with negative Poisson’s ratio (NPR) have emerged as a novel class of engineering material, and have attracted increasing attention in various engineering sectors. Most studies available on the buckling problem of laminated plates with positive or NPR are those under uniaxial compression. Here, we report that the buckling phenomenon may occur for auxetic nanocomposite laminated plates under uniaxial tension when the unloaded edges of the plates are immovable. Two types of nanocomposites are considered, including graphene/Cu and carbon nanotube/Cu composites. Governing equations of the auxetic nanocomposite laminated plates are formulated based on the framework of Reddy’s higher-order shear deformation theory. In modeling, the von Kármán nonlinear strain–displacement relationship, temperature-dependent material properties, thermal effects, and the plate–substrate interaction are considered. The explicit analytical solutions for postbuckling of auxetic nanocomposite laminated plates subjected to uniaxial tension are obtained for the first time by employing a two-step perturbation approach. Numerical investigations are performed for tension buckling and postbuckling behaviors of auxetic nanocomposite laminated rectangular plates with in-plane NPR rested on an elastic substrate under temperature environments. 
    more » « less
  2. Abstract Auxetic materials have a negative Poisson’s ratio and are of significant interest in applications that include impact mitigation, membrane separations and biomedical engineering. While there are numerous examples of structured materials that exhibit auxetic behavior, the examples of engineered auxetic structures is largely limited to periodic lattice structures that are limited to directional or anisotropic auxetic response. Structures that exhibit a three-dimensionally isotropic auxetic response have been, unfortunately, slow to evolve. Here we introduce an inverse design algorithm based on global node optimization to design three-dimensional auxetic metamaterial structures from disordered networks. After specifying the target Poisson’s ratio for a structure, an inverse design algorithm is used to adjust the positions of all nodes in a disordered network structure until the desired mechanical response is achieved. The proposed algorithm allows independent control of shear and bulk moduli, while preserving the density and connectivity of the networks. When the angle bending stiffness in the network is kept low, it is possible to realize optimized structures with a Poisson’s ratios as low as −0.6. During the optimization, the bulk modulus of these networks decreases by almost two orders of magnitude, but the shear modulus remains largely unaltered. The materials designed in this manner are fabricated by dual-material 3D-printing, and are found to exhibit the mechanical responses that were originally encoded in the computational design engine. The approach proposed here provides a materials-by-design platform that could be extended for engineering of optical, acoustic, and electrical properties, beyond the design of auxetic metamaterials. 
    more » « less
  3. Carbon fiber reinforced polymer (CFRP) matrix composites have become increasingly popular across industries such as aerospace and automotive industries due to its outstanding mechanical properties and significant weight saving capability. CFRP composites are also widely known to be highly tailorable. For instance, different laminate-level mechanical properties for CFRP composites can be achieved by varying the individual carbon fiber laminar arrangements, among one of them is the Poisson’s ratio. Conventional materials have a positive Poisson’s ratio (PPR), visualize any conventional materials in a 2D block shape, when stretching that material in longitudinal direction, contraction follows on the transverse direction, whereas for materials with a negative Poisson’s ratio (NPR), stretching in the longitudinal direction leads to expansion in the transverse direction. Materials with NPRs have been shown to improve the indentation and impact resistances, when compared to equivalent materials with PPRs. However, producing NPRs could potentially compromise other properties, such as tensile properties, which has not been reported. The current work investigates the effects of NPR on the tensile properties of CFRP composites. Specifically, a laminatelevel NPR of -0.4094 in the in-plane direction is achieved through ply arrangement of CFRP composites using classical lamination theory (CLT). The non-auxetic counterpart CFRP composites are designed to produce an PPR of 0.1598 in the in-plane direction while simultaneously match their elastic moduli in three directions with those of the auxetic composites. Results show that the predicted tensile modulus and in-plane Poisson’s ratio were in excellent agreement with the experiment results. It was found that the ultimate tensile strength and failure strain or ductility of auxetic specimens were on average 40% lower than those of the conventional CFRP composites. 
    more » « less
  4. This investigation explores novel two‐phase chevron mechanical metamaterials that exhibit auxetic properties. Unlike traditional foam‐like cellular or porous auxetic materials, these designs are composed of chevron patterned layers embedded in anisotropic matrix. This innovation design allows for auxeticity in two orthogonal in‐plane directions (bi‐auxeticity) or in all in‐plane directions (complete auxeticity), providing not only a general strategy but also detailed guidelines for designing non‐porous auxetic mechanical metamaterials with tunable auxetic behaviors. One goal of this work is to explore the mechanical behavior, specifically effective stiffness and Poisson's ratio, of these new designs and to identify the design space for auxetic behavior using numerical and experimental methods. Systematic finite element (FE) simulations are conducted using ABAQUS and Python scripts to quantify effective stiffness and Poisson's ratio within a small strain range. To validate the numerical predictions, three representative designs are selected and fabricated via multi‐material polymer jetting. Uniaxial tension experiments are conducted on these specimens. Design spaces for non‐auxeticity, partial‐auxeticity, and complete auxeticity are identified through an integrated numerical approach. Theoretical criteria for determining the completeness of auxeticity are proposed and verified via FE simulations. 
    more » « less
  5. In this computational study, density functional theory (DFT) is employed to analyze the structural, electronic, elastic, and topological properties of ternary compounds MXY (M = Ti, Sn, Ir, X = Se, Te, Y = Se, Te). The effects of spin–orbit interaction and pressure‐induced strain are investigated to understand their influence on the stability, mechanical properties, and electronic behavior, paving the way for potential technological applications. The findings confirm that these compounds are inherently stable in nonmagnetic phases, with spin–orbit interaction critically influencing their energy–volume landscapes. The calculated lattice parameters, ratios of lattice constants, and bulk moduli closely align with existing data, confirming the reliability of our approach. Mechanical assessments reveal distinct behaviors: IrSe2exhibits the highest stiffness due to pronounced covalent bonding, contrasting with SnTe2's elastic anisotropy and SnSeTe's nearly isotropic properties. Electronically, most compounds show metallic characteristics, except SnSe2, which behaves as a semiconductor with an indirect, pressure‐sensitive energy bandgap. Topological analysis under varying hydrostatic pressures indicates band inversions in TiSe2, IrSe2, and SnSeTe, suggesting topological phase transitions absent in other compounds. This study enriches our understanding of these materials and refines the application of DFT in material design. 
    more » « less