Article
Chemistry, Physical
Dominike P. de Andrade Deus, Joao Marcelo J. Lopes, Roberto H. Miwa
Summary: Heterostructures based on the stacking of graphene and hexagonal boron nitride (h-BN) on SiC(0001) substrate have been studied theoretically. The results show that h-BN encapsulation is energetically preferred below a single layer of graphene, leading to G/h-BN/SiC for bilayer systems and G/h-BN/G/SiC for trilayer systems. The electronic structure calculations reveal the preservation of graphene linear energy band dispersion in the bilayer systems, while the trilayer systems exhibit stacking-order-dependent electronic structures. Structural characterizations of these heterostructures were performed using simulations of core-level-shift and XANES spectroscopy, aiming to assist future experimental studies.
Article
Nanoscience & Nanotechnology
Xin Wu, Qiang Han
Summary: This study systematically investigated the phonon thermal transport across multilayer Gr/h-BN vdW heterostructures, revealing important findings on the structural configuration and external modulation at the Gr/h-BN interface. It uncovers the physical mechanisms underlying the changes in the interfacial thermal conductance (ITC) and suggests directions for its modulation.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Materials Science, Multidisciplinary
John Radly M. Sevilla, Darwin B. Putungan
Summary: The study employed density functional theory calculations to investigate the structural and electronic properties of graphene on hexagonal boron nitride (hBN) as a 2D van der Waals heterostructure. Various van der Waals corrections were applied, with the TS correction proving to be the most suitable for predicting graphene-hBN adhesion energy. Different implementations of van der Waals corrections were shown to affect graphene-hBN electronic properties, highlighting the importance of accurate corrections in theoretical studies.
MATERIALS RESEARCH EXPRESS
(2021)
Article
Physics, Multidisciplinary
M. Sadegh Alborzi, Ali Rajabpour
Summary: This study investigates the heat transport in bilayer graphene/h-BN and graphene/h-BN van der Waals heterostructures using a simulation approach, finding that thermal conductivity increases with the system length. It also shows that heat transport in graphene/h-BN heterostructures is better than in monolayer graphene or h-BN, and the heat fluxes through each layer in bilayer structures converge when the system size is larger than 100 nm.
EUROPEAN PHYSICAL JOURNAL PLUS
(2021)
Article
Materials Science, Multidisciplinary
Sangkha Borah, Dinesh Yadav, Maxim Trushin, Fabian Pauly
Summary: This study presents a comprehensive ab initio investigation of the hot carrier dynamics at the h-BN/graphene interface. The results show that there is a weak coupling between low-energy optical phonons and electrons at the h-BN/graphene interface, leading to a reduced thermalization bottleneck effect compared to other bilayer and multilayer structures.
Article
Chemistry, Multidisciplinary
Abhinandan Antony, Martin Gustafsson, Guilhem J. Ribeill, Matthew Ware, Anjaly Rajendran, Luke C. G. Govia, Thomas A. Ohki, Takashi Taniguchi, Kenji Watanabe, James Hone, Kin Chung Fong
Summary: By utilizing van der Waals materials, quantum bits can be reduced in size while maintaining capacitance and quantum coherence, potentially enabling high qubit-density quantum processors. This study demonstrates the broad utility of layered heterostructures in low-loss, high-coherence quantum devices.
Article
Nanoscience & Nanotechnology
Youzhe Yang, Jun Ma, Jie Yang, Yingyan Zhang
Summary: Graphene, hexagonal boron nitride (h-BN), and their heterostructures are considered promising thermal interface materials due to their excellent thermal properties. This study investigates the thermal conductivity of three-dimensional GBN van der Waals heterostructures through simulations and explores various techniques to modulate the thermal conductivity.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Giulia Tenasini, David Soler-Delgado, Zhe Wang, Fengrui Yao, Dumitru Dumcenco, Enrico Giannini, Kenji Watanabe, Takashi Taniguchi, Christian Moulsdale, Aitor Garcia-Ruiz, Vladimir I. Fal'ko, Ignacio Gutierrez-Lezama, Alberto F. Morpurgo
Summary: We experimentally investigate the charge transfer and electric field effect at the interface of bilayer graphene and chromium trihalide. Our findings demonstrate the generation of a band gap in bilayer graphene due to charge transfer, and the gap size is determined by the conductivity and gate voltage dependence. The experimental results agree well with theoretical predictions and suggest the correlation of electrons in the chromium trihalide conduction band.
Article
Engineering, Mechanical
Guoliang Ru, Weihong Qi, Yaru Wei, Kewei Tang, Taowen Xue
Summary: The study reveals that the superlubricity properties in two-dimensional tellurene isomers and tellurene-graphene heterostructures vary significantly, with the friction coefficient of stacking G/13-Te being affected by different stacking structures, while superlubricity can be achieved in a wider range of interlayer angles in the G/?-Te system.
TRIBOLOGY INTERNATIONAL
(2021)
Article
Chemistry, Multidisciplinary
Weijun Ren, Yulou Ouyang, Pengfei Jiang, Cuiqian Yu, Jia He, Jie Chen
Summary: This study explores the influence of interlayer rotation angle theta on interfacial thermal transport across graphene/h-BN heterostructure using molecular dynamics simulation. The thermal conductance at the interface decreases with increasing rotation angle, mainly due to the reduction in low-frequency phonon contribution. Rotation enhances surface fluctuation in the graphene layer, leading to a rotation angle-dependent thermal conductance.
Article
Multidisciplinary Sciences
Sheng Wang, Seokjae Yoo, Sihan Zhao, Wenyu Zhao, Salman Kahn, Dingzhou Cui, Fanqi Wu, Lili Jiang, M. Iqbal Bakti Utama, Hongyuan Li, Shaowei Li, Alexander Zibrov, Emma Regan, Danqing Wang, Zuocheng Zhang, Kenji Watanabe, Takashi Taniguchi, Chongwu Zhou, Feng Wang
Summary: Surface plasmons in mixed-dimensional heterostructures can be highly modulated with electrostatic gating, possibly due to plasmon hybridization. The ability to modulate plasmon wavelengths and retain high figures of merit in the 1D-2D heterostructure suggests potential for diverse designs of tunable plasmonic nanodevices.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Ya Feng, Henan Li, Taiki Inoue, Shohei Chiashi, Slava Rotkin, Rong Xiang, Shigeo Maruyama
Summary: The synthesis of one-dimensional van der Waals heterostructures enables new possibilities in electronics and optoelectronics, with different electrical characteristics induced by natural doping in semiconducting single-walled carbon nanotubes and molybdenum disulfide. Assembling semiconducting single-walled carbon nanotubes, insulating boron nitride nanotubes, and semiconducting molybdenum disulfide nanotubes creates a radial semiconductor-insulator-semiconductor heterojunction. Application of opposite potential polarity on these nanotubes leads to a rectifying effect.
Article
Chemistry, Multidisciplinary
Bo Tian, Junzhu Li, Mingguang Chen, Haocong Dong, Xixiang Zhang
Summary: This article presents an in-situ CVD growth strategy for synthesizing large-scale single-crystal graphene/hBN/graphene trilayer van der Waals heterostructures. The stacking modes of the 2D layers were investigated, providing a method for directly synthesizing large-scale single-crystal low-dimensional van der Waals heterostructures.
Article
Chemistry, Multidisciplinary
He Hao, Miao-Ling Lin, Bo Xu, Heng Wu, Yuechen Wang, Hailin Peng, Ping-Heng Tan, Lianming Tong, Jin Zhang
Summary: The characterization of interlayer coupling in two-dimensional van der Waals heterostructures (vdWHs) is crucial for understanding their quantum behaviors and structural functionalities. Twisted bilayer graphene (tBLG) provides a universal strategy to enhance layer-breathing (LB) phonons in vdWHs. By resonantly exciting electrons in tBLG, LB phonons extended over the entire layers in vdWHs can be strongly coupled, and this coupling can be tuned by the twist angle of tBLG. This method of enhancing LB phonons by tBLG is promising for investigating electron-phonon coupling and interlayer interaction in related vdWHs.
Article
Materials Science, Multidisciplinary
Haozhe Wang, Zhenpeng Yao, Gang Seob Jung, Qichen Song, Marek Hempel, Tomas Palacios, Gang Chen, Markus J. Buehler, Alan Aspuru-Guzik, Jing Kong
Summary: Bilayer graphene, with its fascinating electrical behavior, is often limited by the presence of thicker graphene islands, but the layer-by-layer growth mode with tuned interface adhesive energy can suppress multilayer impurities and result in mechanically robust bilayer graphene with AB stacking or small twisting angles.
Article
Materials Science, Multidisciplinary
Jian Han, David J. Srolovitz, Marco Salvalaglio
Summary: Understanding, predicting, and controlling microstructural evolution in crystalline materials is a longstanding goal. This study presents a new model for the motion of curved interfaces that respects the crystallography and microscopic mechanisms of interface motion, providing a comprehensive understanding of interface migration under various driving forces.
Article
Materials Science, Multidisciplinary
Wenxing Chen, Shuyang Dai, Baojuan Zheng
Summary: The paper proposes an ARIMA-FEM method for solving mechanical problems of 2D porous elastic plates, and verifies its accuracy through numerical examples. It also discusses the application scope, model expansion, and superconvergence analysis of the method.
Article
Materials Science, Multidisciplinary
Mingjie Xu, Kongtao Chen, Fan Cao, Leonardo Velasco, Thomas M. Kaufman, Fan Ye, Horst Hahn, Jian Han, David J. Srolovitz, Xiaoqing Pan
Summary: This study presents the mechanism of grain boundary motion in polycrystalline materials through novel observations, simulations, and disconnection theory. The results show that the motion of grain boundaries is coupled through disconnection motion/reactions at grain boundary triple junctions. The driving force for migration affects the mode selection, with different modes observed under chemical potential jump and stress-driven conditions.
Article
Materials Science, Multidisciplinary
Larissa M. Woryk, Sicong He, Emily M. Hopkins, Chang-Yu Hung, Jian Han, David J. Srolovitz, Jaime Marian, Mitra L. Taheri
Summary: A numerical methodology is presented to compute the Nye-tensor fingerprints of dislocation loop absorption at grain boundaries (GBs) and compare them with TEM observations. This approach connects atomistic simulations with experimentally extracted GND maps to facilitate the interpretation of damage processes. The method provides a framework for future investigations of defect absorption by grain boundaries under irradiation conditions.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Rui Wang, Xiaoxiao Ma, Linfeng Zhang, Han Wang, David J. Srolovitz, Tongqi Wen, Zhaoxuan Wu
Summary: This study focuses on the development of two interatomic potentials for BCC vanadium (V) using classical semiempirical modified embedded-atom method and the ML Deep Potential framework. Both potentials can reproduce various defect properties relevant to plastic deformation and fracture.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Caihao Qiu, Marco Salvalaglio, David J. Srolovitz, Jian Han
Summary: An intrinsic feature of crystalline systems is the presence of disconnections, which strongly affect the morphology and motion of interfaces. These elastic interactions modify equilibrium interface morphologies compared to surface energy and affect interface kinetics, leading to a faceting-defaceting transition.
Article
Materials Science, Multidisciplinary
Shuai Chen, Zachary H. Aitken, Subrahmanyam Pattamatta, Zhaoxuan Wu, Zhi Gen Yu, David J. Srolovitz, Peter K. Liaw, Yong-Wei Zhang
Summary: By employing density-functional theory calculations, Monte Carlo method, and molecular dynamic simulation, this study investigates the role of short-range ordering (SRO) on dislocation kinetics in a BCC MoTaTiWZr high-entropy alloy. The results demonstrate that SRO enhances the energy barriers for both edge and screw dislocation motion, giving rise to the dominance of edge dislocations in the BCC RHEA.
Article
Multidisciplinary Sciences
Hao Lin, Zhiji Nie, Enlong Shang, Shuyang Dai
Summary: This study investigates the motion of charged polymers in a 3D dielectric inhomogeneity system using a hybrid simulation approach. A finite difference method combined with a Brownian dynamics model (FD-BD) is used to simulate the polymer chain. A new strategy, the banded local iteration method, is proposed to improve the computational efficiency, which increases by up to 29 times with a relative error below 5.15e-4. This work provides insights into optimizing iteration for polymer chains with different geometries in large electrostatic systems.
ADVANCED THEORY AND SIMULATIONS
(2023)
Article
Engineering, Mechanical
Tongqi Wen, Anwen Liu, Rui Wang, Linfeng Zhang, Jian Han, Han Wang, David J. Srolovitz, Zhaoxuan Wu
Summary: This study determines the properties of dislocation cores, twins, and cracks in HCP and BCC Ti using Deep Potential (DP), DFT, and linear elastic fracture mechanics. It provides insights into the behavior of slip dislocations and the brittleness of cracks on basal planes, as well as the energy and structure of twin boundaries. The results offer a comprehensive understanding of Ti plasticity and fracture.
INTERNATIONAL JOURNAL OF PLASTICITY
(2023)
Article
Multidisciplinary Sciences
Shuai Chen, Ping Liu, Qingxiang Pei, Zhi Gen Yu, Zachary H. Aitken, Wanghui Li, Zhaoxuan Wu, Rajarshi Banerjee, David J. Srolovitz, Peter K. Liaw, Yong-Wei Zhang
Summary: This study constructs nanolamellar high-entropy alloys and explores their mechanical properties using molecular dynamic simulation and density functional theory calculation. The results show that the nanolamellar structure exhibits ideal plastic behavior and remarkable shape memory effect, highlighting the importance of nanolamellar structures in controlling the mechanical and functional properties of high-entropy alloys.
Article
Engineering, Electrical & Electronic
Wenxing Chen, Shuyang Dai, Baojuan Zheng
Summary: This paper introduces a hybrid finite element method for solving the thermal-mechanical coupled model of fuel cell plates, proposing solutions to problems encountered in the application of hydrogen fuel cells, and effectively improving numerical accuracy and solving efficiency.
Article
Mathematics, Interdisciplinary Applications
Wenxing Chen, Shuyang Dai, Baojuan Zheng
Summary: This paper mainly studies the stress change of reaction pressure vessels (RPV), and establishes different physical models for analysis. Numerical methods ranging from 1D to 3D were used, and it was found that the hoop stress is twice the axial stress. A new method called CDDM-TCFEM was proposed for 2D simulation, which combines the continuum damage dynamic model with the transient cross-section finite element method. The advantage is that it can dynamically describe the stress change. In order to solve the problem of unable to obtain the overall mechanical cloud map, an axisymmetric finite element model was established, and the shape changes of 2D and 3D RPV were calculated and visualized. Finally, a 3D thermal-mechanical coupling model was established, and the cloud map of strain and displacement were also visualized.
FRACTAL AND FRACTIONAL
(2022)
Article
Mathematics, Applied
Shuyang Dai, Fengru Wang, Jerry Zhijian Yang, Cheng Yuan
Summary: This paper presents the generalization and implementation of the Cauchy-Born approximation for calculating stress at finite temperature in alloy systems, considering the effects of inner displacement. By using quasi-harmonic approximation, a closed form of the first Piola-Kirchhoff stress is derived, taking into account both pure deformation contribution and linear term due to thermal effects. A simplified formulation of stress based on invariance constraints in reciprocal space using Fourier transformation is derived for alloy systems with periodic boundary conditions, efficiently incorporating temperature effects. Several numerical examples for various crystalline systems were conducted to validate the generalization procedure of the finite temperature Cauchy-Born method for alloy systems.
DISCRETE AND CONTINUOUS DYNAMICAL SYSTEMS-SERIES B
(2022)
