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The role of weak interfaces in the tensile deformation and fracture of particle-filled polymers studied by phase-field model
Xu Chen, Ya Duan, Xiaoying Zhuang +1
Weak particle-matrix interfaces play a critical role in the tensile fracture of particle-filled polymer composites, but how they govern progressive debonding, fracture localization…
Hexagonal boron-carbon fullerene heterostructures; Stable two-dimensional semiconductors with remarkable stiffness, low thermal conductivity and flat bands
Bohayra Mortazavi, Yves Remond, Hongyuan Fang +2
Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplis…
Ductile fracture modeling by phase field, Hencky strain elasticity and finite J2 plasticity using nonlocal operator method
Huilong Ren, Xiaoying Zhuang, Timon Rabczuk
A phase field model for ductile fracture considering Hencky strain and finite J2 plasticity is presented using the nonlocal operator method. A variational derivation of J2 plastici…
Exploration of mechanical, thermal conductivity and electromechanical properties of graphene nanoribbon springs
Brahmanandam Javvaji, Bohayra Mortazavi, Timon Rabczuk +1
Recent experimental advances [Liu \textit{et al., npj 2D Materials and Applications}, 2019, \textbf{3}, 23] propose the design of graphene nanoribbon spring (GNRS) to substantially…
Intrinsic bending flexoelectric constants in two-dimensional materials
Xiaoying Zhuang, Bo He, Brahmanandam Javvaji +1
Flexoelectricity is a form of electromechanical coupling that has recently emerged because, unlike piezoelectricity, it is theoretically possible in any dielectric material. Two-di…
High flexoelectric constants in Janus transition-metal dichalcogenides
Brahmanandam Javvaji, Bo He, Xiaoying Zhuang +1
Due to their combination of mechanical stiffness and flexibility, two-dimensional (2D) materials have received significant interest as potential electromechanical materials. Flexoe…
Optoelectronic properties of the CuI, AgI and Janus Cu2BrI, and Ag2BrI monolayers by many-body perturbation theory
Mohammad Ali Mohebpour, Bohayra Mortazavi, Xiaoying Zhuang +1
In an outstanding experimental advance in the field of two-dimensional nanomaterials, cuprous iodide (CuI) and silver iodide (AgI) monolayers have been grown via a novel graphene e…
Mechanical, optical, and thermoelectric properties of semiconducting ZnIn2X4 (X= S, Se, Te) monolayers
Mohammad Ali Mohebpour, Bohayra Mortazavi, Timon Rabczuk +3
Mechanical stability of the ZnIn2X4 monolayers. The ZnIn2S4 and ZnIn2Se4 are semiconductors with direct band gaps of 3.94 and 2.77 eV, respectively whereas the ZnIn2Te4 shows an in…
Exploring thermal expansion of carbon-based nanosheets by machine-learning interatomic potentials
Bohayra Mortazavi, Ali Rajabpour, Xiaoying Zhuang +2
Examination of thermal expansion of two-dimensional (2D) nanomaterials is a challenging theoretical task with either ab-initio or classical molecular dynamics simulations. In this…
Silicon diphosphide (SiP2) and silicon diarsenide (SiAs2): Novel stable 2D semiconductors with high carrier mobilities, promising for water splitting photocatalysts
Fazel Shojaei, Bohayra Mortazavi, Xiaoying Zhuang +1
Two dimensional (2D) semiconducting light absorbers, have recently considered as promising components to improve the efficiency in the photocatalytic hydrogen production via water…
Outstandingly high thermal conductivity, elastic modulus, carrier mobility and piezoelectricity in two-dimensional semiconducting CrC2N4: A first-principles study
Bohayra Mortazavi, Fazel Shojaei, Brahmanandam Javvaji +2
Experimental realization of single-layer MoSi2N4 is among the latest groundbreaking advances in the field of two-dimensional (2D) materials. Inspired by this accomplishment, herein…
High tensile strength and thermal conductivity in BeO monolayer: A first-principles study
Bohayra Mortazavi, Fazel Shojaei, Timon Rabczuk +1
In a latest experimental advance, graphene-like and insulating BeO monolayer was successfully grown over silver surface by molecular beam epitaxy (ACS Nano 15(2021), 2497). Inspire…
Ultrahigh stiffness and anisotropic Dirac cones in BeN4 and MgN4 monolayers: A first-principles study
Bohayra Mortazavi, Fazel Shojaei, Xiaoying Zhuang
Beryllium polynitrides, BeN4 is a novel layered material, which has been most recently fabricated under high pressure (Phys. Rev. Lett. 126(2021), 175501). As a new class of 2D mat…
Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles
Bohayra Mortazavi, Brahmanandam Javvaji, Fazel Shojaei +3
Chemical vapor deposition has been most recently employed to fabricate centimeter-scale high-quality single-layer MoSi2N4 (Science; 2020;369; 670). Motivated by this exciting exper…
Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution
Bohayra Mortazavi, Evgeny P. Podryabinkin, Ivan S. Nvikovb +3
Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured…
High thermal conductivity in semiconducting Janus and non-Janus diamanes
Mostafa Raeisi, Bohayra Mortazavi, Evgeny V. Podryabinkin +3
Most recently, F-diamane monolayer was experimentally realized by the fluorination of bilayer graphene. In this work we elaborately explore the electronic and thermal conductivity…
Exploring Phononic Properties of Two-Dimensional Materials using Machine Learning Interatomic Potentials
Bohayra Mortazavi, Ivan S. Novikov, Evgeny V. Podryabinkin +4
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations o…
Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC and BCN semiconductors
Bohayra Mortazavi, Masoud Shahrokhi, Mostafa Raeisi +3
Carbon based two-dimensional (2D) materials with honeycomb lattices, like graphene, polyaniline carbon-nitride (CN) and boron-carbide (BC) exhibit exceptional physical prop…
Orientation Dependent Thermal Conductance in Single-Layer MoS2
Jin-Wu Jiang, Xiaoying Zhuang, Timon Rabczuk
We investigate the thermal conductivity in the armchair and zigzag MoS nanoribbons, by combining the non-equilibrium Green's function approach and the first-principles method…