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Timon Rabczuk

Publications and source records attributed to Timon Rabczuk.

At least 109 records · Page 6Linked to original sources
arXiv2019

Theoretical realization of two-dimensional M3(C6X6)2(M= Co, Cr, Cu, Fe, Mn, Ni, Pd, Rh and X= O, S, Se) metal-organic frameworks

Most recently, Cu-hexahydroxybenzene MOF was for the time experimentally realized, through a kinetically controlled approach. Cu-HHB belongs to the family of conductive MOFs with a chemical formula of M3(C6X6)2(X=NH, O, S). Motivated by the recent experimental advance in the fabrication of Cu-HHB, we conducted extensive first-principles simulations to explore the thermal stability, mechanical properties and electronic characteristics of M3(C6X6)2(M= Co, Cr, Cu, Fe, Mn, Ni, Pd, Rh and X= O, S, Se) monolayers. First-principles results confirm that all considered 2D porous lattices are thermally stable at high temperatures over 1500 K. It was moreover found that these novel 2D structures can exhibit linear elasticity with considerable tensile strengths, revealing their suitability for practical applications in nanodevices.Depending on the metal and chalcogen atoms in M3(C6X6)2 monolayers, they can yield various electronic and magnetic properties, such as; magnetic semiconducting, perfect half metallic, magnetic and nonmagnetic metallic behaviours. This work highlights the outstanding physics of M3(C6X6)2 2D porous lattices and will hopefully help to expand this conductive MOF family, as promising candidates to design advanced energy storage/conversion, electronics and spintronics systems.

cond-mat.mes-hall↗
arXiv2019

Nanoporous graphene: a 2D semiconductor with anisotropic mechanical, optical and thermal conduction properties

Nanoporous graphene (NPG), consisting of ordered arrays of nanopores separated by graphene nanoribbons was recently realized using a bottom-up synthesis method (Science 360(2018), 199). In this work we accordingly explored the mechanical response, thermal conductivity and electronic/optical properties of single-layer NPG using the density functional theory and molecular dynamics simulations. Along the armchair direction, NPG was found to exhibit higher tensile strength and thermal conductivity by factors of 1.6 and 2.3, respectively, in comparison with the zigzag direction. Despite of showing high rigidity and tensile strength, NPG was predicted to show around two orders of magnitude suppressed thermal conductivity than graphene. Results based on GGA/PBE highlight that NPG monolayer presents semiconducting electronic character with a direct band-gap of 0.68 eV. According to the HSE06 estimation, NPG monolayer shows a band-gap of 0.88 eV, very promising for the application in nanoelectronics. Optical results reveal that NPG nanomembranes can absorb the visible, IR and NIR light. This work highlights the outstanding physics of NPG, as a novel porous carbon based two-dimensional material, which may serve as a promising candidate to design advanced nanoelectronics, nanooptics and energy conversion systems.

cond-mat.mes-hall↗
arXiv2019

Phase field modeling of quasi-static and dynamic crack propagation: COMSOL implementation and case studies

The phase-field model (PFM) represents the crack geometry in a diffusive way without introducing sharp discontinuities. This feature enables PFM to effectively model crack propagation compared with numerical methods based on discrete crack model, especially for complex crack patterns. Due to the involvement of \phased field", phase-field method can be essentially treated a multifield problem even for pure mechanical problem. Therefore, it is supposed that the implementation of PFM based on a software developer that especially supports the solution of multifield problems should be more effective, simpler and more efficient than PFM implemented on a general finite element software. In this work, the authors aim to devise a simple and efficient implementation of phase-field model for the modelling of quasi-static and dynamic fracture in the general purpose commercial software developer, COMSOL Multiphysics. Notably only the tensile stress induced crack is accounted for crack evolution by using the decomposition of elastic strain energy. The width of the diffusive crack is controlled by a length-scale parameter. Equations that govern body motion and phase-field evolution are written into different modules in COMSOL, which are then coupled to a whole system to be solved. A staggered scheme is adopted to solve the coupled system and each module is solved sequentially during one time step. A number of 2D and 3D examples are tested to investigate the performance of the present implementation. Our simulations show good agreement with previous works, indicating the feasibility and validity of the COMSOL implementation of PFM.

cs.CE↗
arXiv2019

A phase-field modeling approach of fracture propagation in poroelastic media

This paper proposes a phase field model for fracture in poroelastic media. The porous medium is modeled based on the classical Biot poroelasticity theory and the fracture behavior is controlled by the phase field model. Moreover, the fracture propagation is driven by the elastic energy where the phase field is used as an interpolation function to transit fluid property from the intact medium to the fully broken one. We use a segregated (staggered) scheme and implement our approach in Comsol Multiphysics. The proposed model is verified by a single-phase solid subjected to tension and a 2D specimen subjected to an increasing internal pressure. We also compare our results with analytical solutions. Finally, we show 2D and 3D examples of internal fluid injection to illustrate the capability of the proposed approach.

physics.geo-ph↗
arXiv2019

Phase field modelling of crack propagation, branching and coalescence in rocks

We present a phase field model (PFM) for simulating complex crack patterns including crack propagation, branching and coalescence in rock. The phase field model is implemented in COMSOL and is based on the strain decomposition for the elastic energy, which drives the evolution of the phase field. Then, numerical simulations of notched semi-circular bend (NSCB) tests and Brazil splitting tests are performed. Subsequently, crack propagation and coalescence in rock plates with multiple echelon flaws and twenty parallel flaws are studied. Finally, complex crack patterns are presented for a plate subjected to increasing internal pressure, the (3D) Pertersson beam and a 3D NSCB test. All results are in good agreement with previous experimental and numerical results.

cond-mat.soft↗
arXiv2019

A nonlocal operator method for solving partial differential equations

We propose a nonlocal operator method for solving partial differential equations (PDEs). The nonlocal operator is derived from the Taylor series expansion of the unknown field, and can be regarded as the integral form "equivalent" to the differential form in the sense of nonlocal interaction. The variation of a nonlocal operator is similar to the derivative of shape function in meshless and finite element methods, thus circumvents difficulty in the calculation of shape function and its derivatives. {The nonlocal operator method is consistent with the variational principle and the weighted residual method, based on which the residual and the tangent stiffness matrix can be obtained with ease.} The nonlocal operator method is equipped with an hourglass energy functional to satisfy the linear consistency of the field. Higher order nonlocal operators and higher order hourglass energy functional are generalized. The functional based on the nonlocal operator converts the construction of residual and stiffness matrix into a series of matrix multiplications on the nonlocal operators. The nonlocal strong forms of different functionals can be obtained easily via support and dual-support, two basic concepts introduced in the paper. Several numerical examples are presented to validate the method.

physics.comp-ph↗
arXiv2019

A multi-material level set-based topology optimization of flexoelectric composites

We present a computational design methodology for topology optimization of multi-material-based flexoelectric composites. The methodology extends our recently proposed design methodology for a single flexoelectric material. We adopt the multi-phase vector level set (LS) model which easily copes with various numbers of phases, efficiently satisfies multiple constraints and intrinsically avoids overlap or vacuum among different phases. We extend the point wise density mapping technique for multi-material design and use the B-spline elements to discretize the partial differential equations (PDEs) of flexoelectricity. The dependence of the objective function on the design variables is incorporated using the adjoint technique.The obtained design sensitivities are used in the Hamilton Jacobi equation to update the LS function. We provide numerical examples for two, three and four phase flexoelectric composites to demonstrate the flexibility of the model as well as the significant enhancement in electromechanical coupling coefficient that can be obtained using multi-material topology optimization for flexoelectric composites.

physics.comp-ph↗
arXiv2019

Singularity Structure Simplification of Hexahedral Mesh via Weighted Ranking

In this paper, we propose an improved singularity structure simplification method for hexahedral (hex) meshes using a weighted ranking approach. In previous work, the selection of to-be-collapsed base complex sheets/chords is only based on their thickness, which will introduce a few closed-loops and cause an early termination of simplification and a slow convergence rate. In this paper, a new weighted ranking function is proposed by combining the valence prediction function of local singularity structure, shape quality metric of elements and the width of base complex sheets/chords together. Adaptive refinement and local optimization are also introduced to improve the uniformity and aspect ratio of mesh elements. Compared to thickness ranking methods, our weighted ranking approach can yield a simpler singularity structure with fewer base-complex components, while achieving comparable Hausdorff distance ratio and better mesh quality. Comparisons on a hex-mesh dataset are performed to demonstrate the effectiveness of the proposed method.

cs.CG↗
arXiv2018

Theoretical Investigation: 2D N-Graphdiyne Nanosheets as Promising Anode Materials for Li/Na Rechargeable Storage Devices

N-graphdiyne monolayers, a set of carbon-nitride nanosheets, have been synthesized recently through the polymerization of triazine- and pyrazine-based monomers. Since the two-dimensional nano-structures are mainly composed of light-weight nonmetallic elements including carbon and nitrogen, they might be able to provide high storage capacities for rechargeable cells. In this study, we used extensive first principle calculations such as electronic density of states, band structure, adsorption energy, open-circuit voltage, nudged-elastic band and charge analyses to investigate the application of the newly fabricated N-graphdiyne monolayers as the anode material for Li/Na/Mg ion batteries. Our calculations suggest that while Mg foreign atoms poorly interact with monolayers, Li and Na adatoms illustrate outstanding anodic characteristics for rechargeable storage cells. Electronic density of states calculations indicate that the insertion of Li/Na into the novel N-graphdiyne materials enhances the electrical conductivity of nanosheets. Adsorption energy and open-circuit voltage calculations predict that the nanosheets can provide a high storage capacity spectrum of 623-2180 mAh/g which is higher than that for most recently discovered 2D materials (e.g. phosphorene, borophane, and germanene involve Li binding capacities of 433, 504, and 369 mAh/g, respectively) and it is also significantly greater than the capacity of commercial anode materials (e.g. graphite contains a capacity of 372 mAh/g). This study provides valuable insights about the electronic characteristics of newly fabricated N-graphdiyne nanomaterials, rendering them as promising candidates to be used in the growing industry of rechargeable storage devices.

physics.comp-ph↗
arXiv2018

First-principles investigation of Ag-, Co-, Cr-, Cu-, Fe-, Mn-, Ni-, Pd- and Rh-hexaaminobenzene 2D metal-organic frameworks

In the latest experimental advances, Ni-, Co- and Cu-HAB MOFs were synthesized in 2D forms, with high electrical conductivities and capacitances as well. Motivated by these experimental advances, we employed first-principles simulations to explore the mechanical, thermal stability and electronic properties of single-layer Ag-, Co-, Cr-, Cu-, Fe-, Mn-, Ni-, Pd- and Rh-HAB MOFs. Theoretical results reveal that Co-, Cr-, Fe-, Mn-, Ni-, Pd- and Rh-HAB nanosheets exhibit linear elasticity with considerable tensile strengths. Ab-initio molecular dynamics results confirm the high thermal stability of all studied nanomembranes. Co- and Fe-HAB monolayers show metallic behavior with low spin-polarization at the Fermi level. Single-layer Ag-, Cu-, Cr-, and Mn-HAB however yield perfect half-metallic behaviors, thus can be promising candidates for the spintronics. In contrast, Ni-, Pd- and Rh-HAB monolayers exhibit nonmagnetic metallic behavior. The insights provided by this investigation confirm the stability and highlight the outstanding physics of transition metal-HAB nanosheets, which are not only highly attractive for the energy storage systems, but may also serve for other advanced applications, like spintronics.

physics.comp-ph↗
arXiv2018

N-, P-, As-triphenylene-graphdiyne: Strong and stable 2D semiconductors with outstanding capacities as anodes for Li-ion batteries

Since the first report of graphdiyne nanomembranes synthesis in 2010, different novel graphdiyne nanosheets have been fabricated. In a latest experimental advance, triphenylene-graphdiyne (TpG), a novel two-dimensional (2D) material was fabricated using the liquid/liquid interfacial method. In this study, we employed extensive first-principles simulations to investigate the mechanical/failure, thermal stability, electronic and optical properties of single-layer TpG. In addition, we predicted and explored the properties of nitrogenated-, phosphorated- and arsenicated-TpG monolayers. Our results reveal that TpG, N-TpG, P-TpG and As-TpG nanosheets can exhibit outstanding thermal stability. These nanomembranes moreover were found to yield linear elasticity with considerable tensile strengths. Notably, it was predicted that monolayer TpG, As-TpG, P-TpG and N-TpG show semiconducting electronic characters with direct band-gaps of 1.94 eV, 0.88 eV, 1.54 eV and 1.91 eV, respectively, along with highly attractive optical properties. We particularly analyzed the application prospect of these novel 2D materials as anodes for Li-ion batteries. Remarkably, P-TpG and N-TpG nanosheets were predicted to yield ultrahigh charge capacities of 1979 mAh/g and 2664 mAh/g, respectively, for Li-ions storage. The acquired results by this work suggest TpG based nanomembranes as highly promising candidates for the design of flexible nanoelectronics and energy storage devices.

physics.comp-ph↗
arXiv2018

A Virtual Element Method for 2D linear elastic fracture analysis

This paper presents the Virtual Element Method (VEM) for the modeling of crack propagation in 2D within the context of linear elastic fracture mechanics (LEFM). By exploiting the advantage of mesh flexibility in the VEM, we establish an adaptive mesh refinement strategy based on the superconvergent patch recovery for triangular, quadrilateral as well as for arbitrary polygonal meshes. For the local stiffness matrix in VEM, we adopt a stabilization term which is stable for both isotropic scaling and ratio. Stress intensity factors (SIFs) of a polygonal mesh are discussed and solved by using the interaction domain integral. The present VEM formulations are finally tested and validated by studying its convergence rate for both continuous and discontinuous problems, and are compared with the optimal convergence rate in the conventional Finite Element Method (FEM). Furthermore, the adaptive mesh refinement strategies used to effectively predict the crack growth with the existence of hanging nodes in nonconforming elements are examined.

cs.CE↗
arXiv2018

Anisotropic mechanical properties and strain tuneable band-gap in single-layer SiP, SiAs, GeP and GeAs

In this investigation, we conducted density functional theory simulations to explore the mechanical responses of single-layer GeP, GeAs, SiP and SiAs. In particular, we explored the possibility of band-gap engineering in these 2D structures through different mechanical loading conditions.First-principles results of uniaxial tensile simulations confirm anisotropic mechanical responses of these novel 2D structures, with considerably higher elastic modulus, tensile strength and stretchability along the zigzag direction as compared with the armchair direction. Notably, the stretchability of considered monolayers along the zigzag direction was found to be slightly higher than that of the single-layer graphene and h-BN. The electronic band-gaps of energy minimized single-layer SiP, SiAs, GeP and GeAs were estimated by HSE06 method to be 2.58 eV, 2.3 eV, 2.24 eV and 1.98 eV, respectively. Our results highlight the strain tuneable band-gap character in single-layer SiP, SiAs, GeP and GeAs and suggest that various mechanical loading conditions can be employed to finely narrow the electronic band-gaps in these structures.

physics.comp-ph↗
arXiv2018

Hydrogenation and defect formation control the strength and ductility of MoS2 nanosheets: Reactive molecular dynamics simulation

Two-dimensional (2D) molybdenum disulfide (MoS2) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologies like, solar cells, photocatalysis, lithium-ion batteries, nanoelectronics, and electrocatalysis. Similar to graphene and other 2D materials, the physical and chemical properties of MoS2 can be tuned by the chemical functionalization and defects. In this investigation, our objective is to explore the mechanical properties of single-layer MoS2 functionalized by the hydrogen atoms. We moreover analyze the effects of different types of defects on the mechanical response of MoS2 at the room temperature. To investigate these systems, we conducted reactive molecular dynamics simulations using the ReaxFF forcefield. We demonstrate that an increase in the hydrogen adatoms or defects contents significantly affects the critical mechanical characteristics of MoS2, elastic modulus, tensile strength, stretchability and failure behavior. Our reactive molecular dynamics results provide useful information concerning the mechanical response of hydrogenated and defective MoS2 and the design of nanodevices.

physics.comp-ph↗
arXiv2018

N-Graphdiyne two-dimensional nanomaterials: Semiconductors with low thermal conductivity and high stretchability

We conducted density functional theory (DFT) and molecular dynamics simulations to explore the mechanical/failure, thermal conductivity and stability, electronic and optical properties of three N-graphdiyne nanomembranes. Our DFT results of uniaxial tensile simulations reveal that these monolayers can yield remarkably high stretchability or tensile strength depending on the atomic structure and loading direction. Studied N-graphdiyne nanomembranes were found to exhibit semiconducting electronic character, with band-gap values ranging from 0.98 eV to 3.33 eV, based on the HSE06 estimations. The first absorption peak suggests that these 2D structures can absorb visible, IR and NIR light. Ab initio molecular dynamics results reveal that N-graphdiyne 2D structures can withstand at high temperatures, like 2000 K. Thermal conductivities of suspended single-layer N-graphdiyne sheets were predicted to be almost temperature independent and about three orders of magnitude smaller than that of the graphene. The comprehensive insight provided by this work highlights the outstanding physics of N-graphdiyne 2D nanomaterials, and suggest them as highly promising candidates for the design of novel stretchable nanodevices.

physics.comp-ph↗
arXiv2018

Boron-graphdiyne: superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ions storage

Most recently, boron-graphdiyne, a π-conjugated two-dimensional (2D) structure made from merely sp carbon skeleton connected with boron atoms was successfully experimentally realized through a bottom-to-up synthetic strategy. Motivated by this exciting experimental advance, we conducted density functional theory (DFT) and classical molecular dynamics simulations to study the mechanical, thermal conductivity and stability, electronic and optical properties of single-layer B-graphdiyne. We particularly analyzed the application of this novel 2D material as an anode for Li, Na, Mg and Ca ions storage. Uniaxial tensile simulation results reveal that B-graphdiyne owing to its porous structure and flexibility can yield superstretchability. The single-layer B-graphdiyne was found to exhibit semiconducting electronic character, with a narrow band-gap of 1.15 eV based on the HSE06 prediction. It was confirmed that the mechanical straining can be employed to further tune the optical absorbance and electronic band-gap of B-graphdiyne. Ab initio molecular dynamics results reveal that B-graphdiyne can withstand at high temperatures, like 2500 K. The thermal conductivity of suspended single-layer B-graphdiyne was predicted to be very low, ~2.5 W/mK at the room temperature. Our first-principles results reveal the outstanding prospect of B-graphdiyne as an anode material with ultrahigh charge capacities of 808 mAh/g, 5174 mAh/g and 3557 mAh/g for Na, Ca and Li ions storage, respectively. The comprehensive insight provided by this investigation highlights the outstanding physics of B-graphdiyne nanomembranes, and suggest them as highly promising candidates for the design of novel stretchable nanoelectronics and energy storage devices.

physics.comp-ph↗
arXiv2018

Mechanical responses of two-dimensional MoTe2; pristine 2H, 1T and 1T' and 1T'/2H heterostructure

Transition metal dichalcogenides (TMD) are currently among the most interesting two-dimensional (2D) materials due to their outstanding properties. MoTe2 involves attractive polymorphic TMD crystals which can exist in three different 2D atomic lattices of 2H, 1T and 1T', with diverse properties, like semiconducting and metallic electronic characters. Using the polymorphic heteroepitaxy, most recently coplanar semiconductor/metal (2H/1T') few-layer MoTe2 heterostructures were experimentally synthesized, highly promising to build circuit components for next generation nanoelectronics. Motivated by the recent experimental advances, we conducted first-principles calculations to explore the mechanical properties of single-layer MoTe2 structures. We first studied the mechanical responses of pristine and single-layer 2H-, 1T- and 1T'-MoTe2. In these cases we particularly analyzed the possibility of engineering of the electronic properties of these attractive 2D structures using the biaxial or uniaxial tensile loadings. Finally, the mechanical-failure responses of 1T'/2H-MoTe2 heterostructure were explored, which confirms the remarkable strength of this novel 2D system.

physics.comp-ph↗
arXiv2018

Borophene hydride: a stiff 2D material with high thermal conductivity and attractive optical and electronic properties

Two-dimensional (2D) structures of boron atoms so called borophene, have recently attracted remarkable attention. In a latest exciting experimental study, a hydrogenated borophene structure was realized. Motivated by this success, we conducted extensive first-principles calculations to explore the mechanical, thermal conduction, electronic and optical responses of borophene hydride. The mechanical response of borophene hydride was found to be anisotropic in which it can yield an elastic modulus of 131 N/m and a high tensile strength of 19.9 N/m along the armchair direction. Notably, it was shown that by applying mechanical loading the metallic electronic character of borophene hydride can be altered to direct band-gap semiconducting, very appealing for the application in nanoelectronics. The absorption edge of the imaginary part of the dielectric function was found to occur in the visible range of light for parallel polarization. Finally, it was estimated that this novel 2D structure at the room temperature can exhibit high thermal conductivities of 335 W/mK and 293 W/mK along zigzag and armchair directions, respectively. Our study confirms that borophene hydride benefits an outstanding combination of interesting mechanical, electronic, optical and thermal conduction properties, promising for the design of novel nanodevices.

physics.comp-ph↗