The Poisson's ratio of a material characterizes its response to uniaxial strain. Materials normally possess a positive Poisson's ratio - they contract laterally when stretched, and expand laterally when compressed. A negative Poisson's ratio is theoretically permissible but has not, with few exceptions of man-made bulk structures, been experimentally observed in any natural materials. Here, we show that the negative Poisson's ratio exists in the low-dimensional natural material black phosphorus, and that our experimental observations are consistent with first principles simulations. Through application of uniaxial strain along zigzag and armchair directions, we find that both interlayer and intralayer negative Poisson's ratios can be obtained in black phosphorus. The phenomenon originates from the puckered structure of its in-plane lattice, together with coupled hinge-like bonding configurations.
The Poisson's ratio is a fundamental mechanical property that relates the resulting lateral strain to applied axial strain. While this value can theoretically be negative, it is positive for nearly all materials, though negative values have been observed in so-called auxetic structures. However, nearly all auxetic materials are bulk materials whose microstructure has been specifically engineered to generate a negative Poisson's ratio. In the present work, we report using first principles calculations the existence of a negative Poisson's ratio in a single-layer, two-dimensional material, black…
Auxetic materials (materials with negative Poisson's ratio) and nanomaterials have independently been for many years two of the most active research fields in material science. Recently, these formerly independent fields have begun to intersect in new and interesting ways due to the recent discovery of auxeticity in nanomaterials like graphene, metal nanoplates, black phosphorus, and others. Here we review the research emerging at the intersection of auxeticity and nanomaterials. We first survey the atomistic mechanisms, both intrinsic and extrinsic, that have been found, primarily through ato…
Magnetite (Fe3O4) films were fabricated on MgAl2O4 (001) single crystal substrates by pulsed laser deposition. In-plane and out-of-plane lattice constants were determined by X-ray diffraction. The apparent Poisson's ratio was determined as the negative ratio of the out-of-plane to in-plane strains. The results show that (i) the determination of Poisson's ratio by this method is only reliable for fully strained films and (ii) Poisson's ratio = 0.3 along the <100> direction is positive for this archetypal ferrite. Fe3O4 films grown on MgAl2O4 (001) are not auxetic.
We propose a class of auxetic three-dimensional lattice structures. The elastic microstructure can be designed in order to have omni-directional Poisson's ratio arbitrarily close to the stability limit -1. The cubic behavior of the periodic system has been fully characterized; the minumum and maximum Poisson's ratio and the associated principal directions are given as a function of the microstructural parameters. The initial microstructure is then modified into a body centered-cubic system that can achieve a Poisson's ratio lower than -1 and that can also behave as an isotropic three-dimension…
The effect of Poisson's ratio to the reflector reshaping is investigated through mechanical study of reconfigurable reflectors in this paper. The value of Poisson's ratio corresponding to the minimum deforming stress is given and an auxetic lattice is proposed for the reflector surface. The parameters of the auxetic lattice are investigated for vary Poisson's ratio. A case of reconfigurable reflector is studied, the curvature change and strain are calculated by surface geometry analysis, and the negative Poisson's ratio is established for vary thickness. According to RMS calculation by the FEM…
Materials with a negative Poisson's ratio, also known as auxetic materials, exhibit unusual and counterintuitive mechanical behavior - becoming fatter in cross-section when stretched. Such behavior is mostly attributed to some special reentrant or hinged geometric structures regardless the chemical composition and electronic structure of a material. Here, using first principles calculations, we report a new class of auxetic single-layer two-dimensional (2D) materials, i.e., the 1T-type monolayer crystals of groups 6-7 transition-metal dichalcogenides, MX$_2$ (M = Mo, W, Tc, Re; X = S, Se, Te).…
Auxetic materials are of great engineering interest not only because of their fascinating negative Poisson's ratio, but also due to their increased toughness and indentation resistance. These materials are typically synthesized polyester foams with a very heterogeneous structure, but the role of disorder in auxetic behavior is not fully understood. Here, we provide a systematic theoretical and experimental investigation in to the effect of disorder on the mechanical properties of a paradigmatic auxetic lattice with a re-entrant hexagonal geometry. We show that disorder has a marginal effect on…
As a basic mechanical parameter, Poisson's ratio (ν) measures the mechanical responses of solids against external loads. In rare cases, materials have a negative Poisson's ratio (NPR), and present an interesting auxetic effect. That is, when a material is stretched in one direction, it will expand in the perpendicular direction. To design modern nanoscale electromechanical devices with special functions, two dimensional (2D) auxetic materials are highly desirable. In this work, based on first principles calculations, we rediscover the previously proposed δ-phosphorene (δ-P) nanosheets [Jie Gua…
In this work, we propose a new auxetic (negative Poisson's ratio values) structure, based on a $γ$-graphyne structure, here named $AγG$ $structure$. Graphynes are 2D carbon allotropes with phenylic rings connected by acetylenic groups. The A$γ$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$γ$G has a large bandgap of 2.48 eV and is thermally stable at a large range of temperatures. It presents a Young's modulus that is an order of magnitude smaller than th…
Young's and shear moduli and Poisson's ratio of polycrystalline solids consisting of 2D quadratic and 3D cubic randomly oriented grains of the same size and shape is studied. Considered polycrystals are initially unstrained. It is shown that for such polycrystals the division of the mechanical stability regions into areas of various auxeticity properties is different than for monocrystalline solids. In particular the regions of complete auxeticity enlarge.
Explicit expressions for inverse of Young's modulus E, inverse of shear modulus G, and Poisson's ratio for cubic media are considered. All these characteristics of elastic media depend on three components of the compliance tensor S, and on direction cosines of mutually perpendicular vectors m and n with fourfold symmetry axes. These characteristics are studied for all mechanically stable cubic materials for vectors n belonging to the irreducible body angle subtended by three cubic high symmetry directions [001], [111], and [110]. Regions in the stability triangle of in which cubic elastic mate…
Anisotropies of Young's modulus E, the shear modulus G, and Poisson's ratio of all 2D symmetry systems are studied. Simple necessary and sufficient conditions on their elastic compliances are derived to identify if any of these crystals are completely auxetic, non-auxetic and auxetic. Particular attention is paid to 2D crystals of quadratic symmetry. All mechanically stable quadratic crystals are characterized by three parameters belonging to a prism with the stability triangle in the base. Regions in the stability triangle in which quadratic materials are completely auxetic, non-auxetic, and …
Despite their outstanding mechanical properties, with many industrial applications, a rational and systematic design of new and controlled auxetic materials remains poorly developed. Here a unified framework is established to describe bidimensional perfect auxetics with potential use in the design of new materials. Perfect auxetics are characterized by a Poisson's ratio $ν=-1$ over a finite strain range and can be modeled as materials composed of rotating rigid units. Inspired by a natural connection between these rotating rigid units with an antiferromagnetic spin system, here are unveiled th…
The modes of vibrations in honeycomb and auxetic structures are studied, with models in which the lattice is represented by a planar network where sites are connected by strings and rigid rods. The auxetic network is obtained modifying a model proposed by Evans et al. in 1991, and used to explain the negative Poisson's ratio of auxetic materials. This relevant property means that the materials have a lateral extension, instead to shrink, when they are stretched. For what concerns the acoustic properties of these structures, they absorb noise and vibrations more efficiently than non-auxetic equ…
A recent derivation [P.H. Mott and C.M. Roland, Phys. Rev. B 80, 132104 (2009).] of the bounds on Poisson's ratio, v, for linearly elastic materials showed that the conventional lower limit, -1, is wrong, and that v cannot be less than 0.2 for classical elasticity to be valid. This is a significant result, since it is precisely for materials having small values of v that direct measurements are not feasible, so that v must be calculated from other elastic constants. Herein we measure directly Poisson's ratio for four materials, two for which the more restrictive bounds on v apply, and two havi…
Mechanically reconfigurable reflectors can modify their geometries to realize large angle beam scanning. This paper studies a method for reconfiguring a reflector geometry from a standard parabolic shape to offset parabolic shapes with varies offset angles. To fulfil the geometry control, the coordinate change of the nodes on the reflector surface are studied with the coordinate transformation method. To accommodate the large deformation of the reflector surface, a negative Poisson's ratio (NPR) material is applied to the reconfigurable reflector.
Auxetic behavior quantified by the negative Poisson's ratio (NPR) is commonly attributed to geometry evolution with re-entrant mechanism or other mechanical factors, which is thought to be independent of electronic structures. Thus, searching for electronic effect dominated auxetic behavior is challenging. Herein, from state-of-the-art first-principles calculations, by studying a class of two-dimensional (2D) transition metal chalcogenides (TMCs), namely X2Y2-type (X=Cu, Ag, Au; Y=O, S, Se) rectangular TMCs (R-TMCs), we identify that the monolayer R-Cu2Se2 unconventionally demonstrates a struc…
We show that under tension, a classical many-body system with only isotropic pair interactions in a crystalline state can, counterintutively, have a negative Poisson's ratio, or auxetic behavior. We derive the conditions under which the triangular lattice in two dimensions and lattices with cubic symmetry in three dimensions exhibit a negative Poisson's ratio. In the former case, the simple Lennard-Jones potential can give rise to auxetic behavior. In the latter case, negative Poisson's ratio can be exhibited even when the material is constrained to be elastically isotropic.
The distinguishing structural feature of single-layer black phosphorus is its puckered structure, which leads to many novel physical properties. In this work, we first present a new parameterization of the Stillinger-Weber potential for single-layer black phosphorus. In doing so, we reveal the importance of a cross-pucker interaction term in capturing its unique mechanical properties, such as a negative Poisson's ratio. In particular, we show that the cross-pucker interaction enables the pucker to act as a re-entrant hinge, which expands in the lateral direction when it is stretched in the lon…
Tetrahex-carbon is a recently predicted two dimensional (2D) carbon allotrope which is composed of tetragonal and hexagonal rings. Unlike flat graphene, this new 2D carbon structure is buckled, possesses a direct band gap ~ 2.6 eV and high carrier mobility with anisotropic feature. In this work, we employ first-principles density-functional theory calculations to explore mechanical properties of tetrahex-C under uniaxial tensile strain. We find that tetrahex-C demonstrates ultrahigh ideal strength, outperforming both graphene and penta-graphene. It shows superior ductility and sustains uniaxia…
Auxetic materials, or negative-Poisson's-ratio materials, are important technologically and fascinating theoretically. When loaded by external stresses, their internal strains are governed by correlated motion of internal structural degrees of freedom. The modelling of such materials is mainly based on ordered structures, despite existence of auxetic behaviour in disordered structures and the advantage in manufacturing disordered structures for most applications. We describe here a first-principles expression for strains in disordered such materials, based on insight from a family of 'iso-auxe…
Negative Poisson's ratio (NPR) materials have attracted tremendous interest due to their unusual physical properties and potential applications. Certain two-dimensional (2D) monolayer materials have also been found to exhibit NPR and the corresponding deformation mechanism varies. In this study, we found, based on first-principles calculations, that the Poisson's ratio (PR) sign of monolayer Blue Phosphorus Oxide (BPO) can be tuned by strain: the PR is positive under uniaxial strain <= -1% but becomes negative under > 0. The deformation mechanism for BPO under strain depends on the mutual comp…
This paper presents an auxetic medium, consisting of a two-dimensional perforated sheet where the holes are arranged in a repetitive pattern. The hexagonal disposition of the perforations makes the medium isotropic in the plane. It is shown that negative values of the Poisson's ratio can be achieved for specific values of the dimensions and orientations of the holes. The results of the numerical simulations are confirmed by experimental tests, in which the Poisson's ratio of each specimen examined is evaluated from the displacement field obtained from the Digital Image Correlation (DIC) techni…
"Auxetic" materials have the counter-intuitive property of expanding rather than contracting perpendicular to an applied stretch, formally they have negative Poisson's Ratios (PRs).[1,2] This results in properties such as enhanced energy absorption and indentation resistance, which means that auxetics have potential for applications in areas from aerospace to biomedical industries.[3,4] Existing synthetic auxetics are all created by carefully structuring porous geometries from positive PR materials. Crucially, their geometry causes the auxeticity.[3,4] The necessary porosity weakens the materi…
By means of extensive ab initio calculations, a new two-dimensional (2D) atomic material tin selenide monolayer (coined as tinselenidene) is predicted to be a semiconductor with an indirect gap (1.45 eV) and a high hole mobility (of order 10000 cm2V-1S-1), and will bear an indirect-direct gap transition under a rather low strain (<0.5 GPa). Tinselenidene has a very small Young's modulus (20-40 GPa) and an ultralow lattice thermal conductivity (<3 Wm-1K-1 at 300 K), making it probably the most flexible and most heat-insulating material in known 2D atomic materials. In addition, tinseleniden has…
The single-layer black phosphorus is characteristic for its puckered configuration that possesses the hinge-like mechanism, which leads to the highly anisotropic in-plane Poisson's ratios and the negative out-of-plane Poisson's ratio. We reveal that the hinge-like mechanism can be attributed to the angle-angle cross interaction, which, combined with the bond stretching and angle bending interactions, is able to provide a good description of the mechanical properties in the single-layer black phosphorus. We also propose a nonlinear angle-angle cross interaction, which follows the form of the St…
Microstructured honeycomb materials may exhibit exotic, extreme and tailorable mechanical properties, suited for innovative technological applications in a variety of modern engineering fields. The paper is focused on analysing the directional auxeticity of tetrachiral materials, through analytical, numerical and experimental methods. Theoretical predictions about the global elastic properties have been successfully validated by performing tensile laboratory tests on tetrachiral samples, realized with high precision 3D printing technologies. Inspired by the kinematic behaviour of the tetrachir…
We consider 2- and 3-dimensional cubic monocrystalline and polycrystalline materials. Expressions for Young's and shear moduli and Poisson's ratio are expressed in terms of eigenvalues of the stiffness tensor. Such a form is well suited for studying properties of these mechanical characteristics on sides of the stability triangles. For crystalline high-symmetry directions lines of vanishing Poisson's ratio are found. These lines demarcate regions of the stability triangle into areas of various auxeticity properties. The simplest model of polycrystalline 2D and 3D cubic materials is considered.…
Negative Poisson's ratio (NPR) materials have drawn significant interest because the enhanced toughness, shear resistance and vibration absorption that typically are seen in auxetic materials may enable a range of novel applications. In this work, we report that single-layer graphene exhibits an intrinsic NPR, which is robust and independent of its size and temperature. The NPR arises due to the interplay between two intrinsic deformation pathways (one with positive Poisson's ratio, the other with NPR), which correspond to the bond stretching and angle bending interactions in graphene. We prop…
The single-layer black phosphorus is characteristic for its puckered structure, which has leaded to highly anisotropy in its optical, electronic, and mechanical properties. We report, using the non-equilibrium Green's function approach and the first-principles method, that the anisotropy in the thermal conduction is very weak in the single-layer black phosphorus -- the difference between two in-plane directions is less than 4%. Our phonon calculations disclose that the two in-plane acoustic phonon branches have lower group velocities in the direction perpendicular to the pucker, as the black p…
The existence of a new two dimensional CN2 structure was predicted using ab-initio molecular dynamics (AIMD) and density-functional theory calculations. It consists tetragonal and hexagonal rings with C-N and N-N bonds arranged in a buckling plane, isostructural to tetrahex-carbon allotrope. It is thermodynamically and kinetically stable suggested by its phonon spectrum and AIMD. This nanosheet has high concentration of N and contains N-N single bonds with an energy density of 6.3 kJ/g, indicating potential applications as high energy density materials. It possesses exotic mechanical propertie…
Using bases of fourth rank tensorial bases of complete Voigt's symmetry elaborated by Walpole we obtained expressions for inverse of Young's modulus E, inverse of shear modulus G and Poisson's ratio, which depend on components of the stiffness tensor S, on direction cosines of vectors n of uniaxial load and the vector m of lateral strain with crystalline symmetry axes. Crystalline media of high and medium symmetries are considered. Such representation yields decomposition of the above elastic characteristics to isotropic and anisotropic parts. Expressions for Poisson's coefficient are well sui…
A long-standing question is why Poisson's ratio v nearly always exceeds 0.2 for isotropic materials, whereas classical elasticity predicts v to be between -1 to 1/2. We show that the roots of quadratic relations from classical elasticity divide v into three possible ranges: -1 < v <= 0, 0 <= v <= 1/5, and 1/5 <= v < 1/2. Since elastic properties are unique there can be only one valid set of roots, which must be 1/5 <= v < 1/2 for consistency with the behavior of real materials. Materials with Poisson's ratio outside of this range are rare, and tend to be either very hard (e.g., diamond, beryll…
Interlayer interactions in 2D materials, also known as van der Waals (vdWs) interactions, play a critical role in the physical properties of layered materials. It is fascinating to manipulate the vdWs interaction, and hence to "redefine" the material properties. Here, we demonstrate that in-plane biaxial strain can effectively tune the vdWs interaction of few-layer black phosphorus with thickness of 2-10 layers, using infrared spectroscopy. Surprisingly, our results reveal that in-plane tensile strain efficiently weakens the interlayer coupling, even though the sample shrinks in the vertical d…
The structural and elastic properties of orthorhombic black phosphorus have been investigated using first-principles calculations based on density functional theory. The structural parameters have been calculated using the local density approximation (LDA), the generalized gradient approximation (GGA), and with several dispersion corrections to include van der Waals interactions. It is found that the dispersion corrections improve the lattice parameters over LDA and GGA in comparison with experimental results. The calculations reproduce well the experimental trends under pressure and show that…
Dilational materials are stable three-dimensional isotropic auxetics with an ultimate Poisson's ratio of -1. We design, evaluate, fabricate, and characterize crystalline metamaterials approaching this ideal. To reveal all modes, we calculate the phonon band structures. On this basis, using cubic symmetry, we can unambiguously retrieve all different non-zero elements of the rank-4 effective metamaterial elasticity tensor, from which all effective elastic metamaterial properties follow. While the elastic properties and the phase velocity remain anisotropic, the effective Poisson's ratio indeed b…
Transition metal carbides include a wide variety of materials with attractive properties that are suitable for numerous and diverse applications. Most recent experimental advance could provide a path toward successful synthesis of large-area and high-quality ultrathin Mo2C membranes with superconducting properties. In the present study, we used first-principles density functional theory calculations to explore the mechanical and optical response of single-layer and free-standing Mo2C. Uniaxial tensile simulations along the armchair and zigzag directions were conducted and we found that while t…
The bi-alkali pnictogens have attracted significant attention for optoelectronic and photocathodic device applications. However, in most of the compounds belonging to this family, there has been less effort put into investigating the mechanical properties and topological phase transitions (TPT) of the compounds. Here, in the framework of density functional theory, the mechanical properties and topological phase transition of NaLi$_{2}$Bi under hydrostatic pressures are investigated. Elastic constants and phonon calculations have shown the mechanical and dynamical stability of this compound und…
We revisit the universal behavior of crystalline membranes at and below the crumpling transition, which pertains to the mechanical properties of important soft and hard matter materials, such as the cytoskeleton of red blood cells or graphene. Specifically, we perform large-scale Monte Carlo simulations of a triangulated two-dimensional phantom network which is freely fluctuating in three-dimensional space. We obtain a continuous crumpling transition characterized by critical exponents which we estimate accurately through the use of finite-size techniques. By controlling the scaling correction…
A Robust "Shrink-and-wrap" Piecewise Construction Transforms 3-Dimensional Mesh Structures into Mechanical Metamaterials
Stony Brook University, the State University of New York (SUNY)（纽约州立大学石溪分校）；Department of Biomedical Engineering（纽约州立大学石溪分校工程与应用科学学院）；College of Engineering and Applied Sciences (CEAS)；Stony Brook University, SUNY
We systematically investigated the geometric, electronic and thermoelectric (TE) properties of bulk black phosphorus (BP) under strain. The hinge-like structure of BP brings unusual mechanical responses such as anisotropic Young's modulus and negative Poisson's ratio. A sensitive electronic structure of BP makes it transform among metal, direct and indirect semiconductors under strain. The maximal figure of merit $ZT$ of BP is found to be 0.72 at $800\,\mathrm{K}$ that could be enhanced to 0.87 by exerting an appropriate strain, revealing BP could be a potential medium-high temperature TE mate…
Based on variable components global optimization algorithm, we predict a stable two-dimensional (2D) phase of boron phosphide with 1:5 stoichiometry, i.e. boron pentaphosphide (BP_5) monolayer, which has a lower formation energy than that of the commonly believed graphitic phase (g-BP). BP_5 monolayer is a multiferroic material with coupled ferroelasticity and ferroelectricity. The predicted reversible strain is up to 41.41%, which is the largest among all reported ferroelastic materials. Due to the non-centrosymmetric structure and electronegativity differences between boron and phosphorus at…
Most recently, a brand new phosphorus allotrope called green phosphorus has been predicted, which has a direct band gap up to 2.4 eV, and its single-layer form termed green phosphorene shows high stability. Here the mechanical properties and the uniaxial strain effect on the electronic band structure of green phosphorene along two perpendicular in-plane directions are investigated. Remarkably, we find that this material can sustain a tensile strain in the armchair direction up to a threshold of 35\% which is larger than that of black phosphorene, suggesting that green phosphorene is more pucke…
We report first principle calculations of electronic and mechanical properties of few-layer borophene with the inclusion of interlayer van der Waals (vdW) interaction. The anisotropic metallic behaviors are preserved from monolayer to few-layer structures. The energy splitting of bilayer borophene at $Γ$ point near the Fermi level is about 1.7 eV, much larger than the values (0.5--1 eV) of other layered semiconductors, indicating much stronger vdW interactions in metallic layered borophene. In particular, the critical strains are enhanced by increasing the number of layers, leading to much mor…
We perform comprehensive density-functional theory calculations on strained two-dimensional phosphorus (P), arsenic (As) and antimony (Sb) in the monolayer, bilayer, and bulk $α$-phase, from which we compute the key mechanical and electronic properties of these materials. Specifically, we compute their electronic band structures, band gaps, and charge-carrier effective masses, and identify the qualitative electronic and structural transitions that may occur. Moreover, we compute the elastic properties such as the Young's modulus $Y$; shear modulus $G$; bulk modulus $\mathcal{B}$; and Poisson r…
