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Strain tunable pudding-mold-type band structure and thermoelectric properties of SnP3 monolayer 应变可调布丁型SnP3单层带结构及热电性能
Pub Date : 2019-12-27 DOI: 10.1063/5.0003241
Shasha Wei, Cong Wang, S. Fan, G. Gao
Recent studies indicated the interesting metal-to-semiconductor transition when layered bulk GeP3 and SnP3 are restricted to the monolayer or bilayer, and SnP3 monolayer has been predicted to possess high carrier mobility and promising thermoelectric performance. Here, we investigate the biaxial strain effect on the electronic and thermoelectric properties of SnP3 monolayer. Our first-principles calculations combined with Boltzmann transport theory indicate that SnP3 monolayer has the pudding-mold-type valence band structure, giving rise to a large p-type Seebeck coefficient and a high p-type power factor. The compressive biaxial strain can decrease the energy gap and result in the metallicity. In contrast, the tensile biaxial strain increases the energy gap, and increases the n-type Seebeck coefficient and decreases the n-type electrical conductivity. Although the lattice thermal conductivity becomes larger at a tensile biaxial strain due to the increased maximum frequency of the acoustic phonon modes and the increased phonon group velocity, it is still low, only e.g. 3.1 W/(mK) at room temperature with the 6% tensile biaxial strain. Therefore, SnP3 monolayer is a good thermoelectric material with low lattice thermal conductivity even at the 6% tensile strain, and the tensile strain is beneficial to the increase of the n-type Seebeck coefficient.
最近的研究表明,当层状体GeP3和SnP3仅限于单层或双层时,金属到半导体的转变很有趣,并且单层SnP3被预测具有高载流子迁移率和有前途的热电性能。本文研究了双轴应变对SnP3单层电子和热电性能的影响。我们的第一性原理计算结合玻尔兹曼输运理论表明,SnP3单层具有布丁霉型价带结构,具有较大的p型塞贝克系数和较高的p型功率因数。压缩双轴应变可以减小能隙,提高金属丰度。而拉伸双轴应变增大了能隙,增大了n型塞贝克系数,降低了n型电导率。虽然在拉伸双轴应变下,由于声子模式的最大频率增加和声子群速度增加,晶格导热系数增大,但仍然很低,在室温下,在6%的拉伸双轴应变下,晶格导热系数仅为3.1 W/(mK)。因此,即使在6%的拉伸应变下,SnP3单层也具有较低的晶格导热系数,是一种良好的热电材料,且拉伸应变有利于n型塞贝克系数的提高。
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引用次数: 13
NeuDATool: An open source neutron data analysis tools, supporting GPU hardware acceleration, and across-computer cluster nodes parallel NeuDATool:一个开源的中子数据分析工具,支持GPU硬件加速,以及跨计算机集群节点并行
Pub Date : 2019-12-17 DOI: 10.1063/1674-0068/CJCP2005077
Changli Ma, He Cheng, Taisen Zuo, Guisheng Jiao, Zehua Han
Empirical potential structure refinement (EPSR) is a neutron scattering data analysis algorithm and a software package. It was developed by the British spallation neutron source (ISIS) Disordered Materials Group in 1980s, and aims to construct the most-probable atomic structures of disordered liquids. It has been extensively used during the past decades, and has generated reliable results. However, it is programmed in Fortran and implements a shared-memory architecture with OpenMP. With the extensive construction of supercomputer clusters and the widespread use of graphics processing unit (GPU) acceleration technology, it is now necessary to rebuild the EPSR with these techniques in the effort to improve its calculation speed. In this study, an open source framework NeuDATool is proposed. It is programmed in the object-oriented language C++, can be paralleled across nodes within a computer cluster, and supports GPU acceleration. The performance of NeuDATool has been tested with water and amorphous silica neutron scattering data. The test shows that the software could reconstruct the correct microstructure of the samples, and the calculation speed with GPU acceleration could increase by more than 400 times compared with CPU serial algorithm at a simulation box consists about 100 thousand atoms. NeuDATool provides another choice for scientists who are familiar with C++ programming and want to define specific models and algorithms for their analyses.
经验势结构精化(EPSR)是一种中子散射数据分析算法和软件包。它是由英国散裂中子源(ISIS)无序材料小组于20世纪80年代开发的,旨在构建无序液体最可能的原子结构。在过去的几十年里,它被广泛使用,并产生了可靠的结果。然而,它是用Fortran编程的,并使用OpenMP实现了共享内存架构。随着超级计算机集群的广泛构建和图形处理单元(GPU)加速技术的广泛使用,现在有必要利用这些技术对EPSR进行重建,以提高其计算速度。本文提出了一个开源框架NeuDATool。它是用面向对象语言c++编写的,可以在计算机集群内的节点之间并行,并支持GPU加速。用水和非晶硅中子散射数据对NeuDATool的性能进行了测试。测试结果表明,该软件能够正确地重建样品的微观结构,在大约10万个原子的模拟盒中,与CPU串行算法相比,GPU加速的计算速度提高了400倍以上。NeuDATool为熟悉c++编程并希望为其分析定义特定模型和算法的科学家提供了另一种选择。
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引用次数: 2
Rigidly rotating gravitationally bound systems of point particles, compared to polytropes 与多相体相比,点粒子的刚性旋转引力束缚系统
Pub Date : 2019-11-04 DOI: 10.1142/S0129183120500904
Yngve Hopstad, J. Myrheim
In order to simulate rigidly rotating polytropes we have simulated systems of $N$ point particles, with $N$ up to 1800. Two particles at a distance $r$ interact by an attractive potential $-1/r$ and a repulsive potential $1/r^2$. The repulsion simulates the pressure in a polytropic gas of polytropic index $3/2$. We take the total angular momentum $L$ to be conserved, but not the total energy $E$. The particles are stationary in the rotating coordinate system. The rotational energy is $L^2/(2I)$ where $I$ is the moment of inertia. Configurations where the energy $E$ has a local minimum are stable. In the continuum limit $Ntoinfty$ the particles become more and more tightly packed in a finite volume, with the interparticle distances decreasing as $N^{-1/3}$. We argue that $N^{-1/3}$ is a good parameter for describing the continuum limit. We argue further that the continuum limit is the polytropic gas of index $3/2$. For example, the density profile of the nonrotating gas approaches that computed from the Lane--Emden equation describing the nonrotating polytropic gas. In the case of maximum rotation the instability occurs by the loss of particles from the equator, which becomes a sharp edge, as predicted by Jeans in his study of rotating polytropes. We describe the minimum energy nonrotating configurations for a number of small values of $N$.
为了模拟刚性旋转多晶体,我们模拟了$N$点粒子的系统,其中$N$高达1800。距离一定的两个粒子$r$通过吸引势$-1/r$和排斥势$1/r^2$相互作用。排斥力模拟了具有多向指数的多向气体中的压力$3/2$。我们让总角动量$L$守恒,而不是总能量$E$。粒子在旋转的坐标系中是静止的。转动能是$L^2/(2I)$其中$I$是转动惯量。能量$E$有局部最小值的构型是稳定的。在连续介质极限$Ntoinfty$下,颗粒在有限体积内的排列越来越紧密,颗粒间距离减小为$N^{-1/3}$。我们认为$N^{-1/3}$是描述连续体极限的一个很好的参数。进一步论证了连续统极限是指数$3/2$的多向性气体。例如,非旋转气体的密度分布接近由描述非旋转多向性气体的Lane—Emden方程计算得到。在最大旋转的情况下,不稳定性是由于赤道粒子的损失而发生的,它变成了一个锋利的边缘,正如Jeans在他对旋转多面体的研究中所预测的那样。我们描述了一些小值$N$的最小能量非旋转构型。
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引用次数: 0
Dissipative modes, Purcell factors, and directional beta factors in gold bowtie nanoantenna structures 金领结纳米天线结构中的耗散模式、Purcell因子和定向β因子
Pub Date : 2019-10-22 DOI: 10.1103/physrevb.102.155301
Chelsea Carlson, S. Hughes
We present a detailed quasinormal mode analysis of gold bowtie nanoantennas, and highlight the unusual role of the substrate and the onset of multi-mode behaviour. In particular, we show and explain why the directional radiatiave beta factor is completely dominated by emission into the substrate, and explain how the beta factors and quenching depend on the underlying mode properties. We also quantitatively explain the generalized Purcell factors and explore the role of gap size and substrate in detail. These rich modal features are essential to understand for future applications such as sensing, lasing, and quantum information processing, for example in the design of efficient single photon emitters.
我们对金领结纳米天线进行了详细的准正态模式分析,并强调了衬底的不寻常作用和多模式行为的开始。特别是,我们展示并解释了为什么定向辐射β因子完全受发射到衬底的支配,并解释了β因子和猝灭如何依赖于底层模式特性。我们还定量解释了广义Purcell因子,并详细探讨了间隙大小和底物的作用。这些丰富的模态特征对于理解未来的应用至关重要,例如传感、激光和量子信息处理,例如设计高效的单光子发射器。
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引用次数: 8
A relativistic particle pusher for ultra-strong electromagnetic fields 一个用于超强电磁场的相对论粒子推进器
Pub Date : 2019-10-10 DOI: 10.1017/S0022377820000719
Jérôme Pétri
Abridged. Kinetic plasma simulations are nowadays commonly used to study a wealth of non-linear behaviours and properties in laboratory and space plasmas. In particular, in high-energy physics and astrophysics, the plasma usually evolves in ultra-strong electromagnetic fields produced by intense laser beams for the former or by rotating compact objects such as neutron stars and black holes for the latter. In these ultra-strong electromagnetic fields, the gyro-period is several orders of magnitude smaller than the timescale on which we desire to investigate the plasma evolution. Some approximations are required like for instance artificially decreasing the electromagnetic field strength which is certainly not satisfactory. The main flaw of this downscaling is that it cannot reproduce particle acceleration to ultra-relativistic speeds with Lorentz factor above $gamma approx 10^3-10^4$. In this paper, we design a new algorithm able to catch particle motion and acceleration to Lorentz factor up to $10^{15}$ or even higher by using Lorentz boosts to special frames where the electric and magnetic field are parallel. Assuming that these fields are locally uniform in space and constant in time, we solve analytically the equation of motion in a tiny region smaller than the length scale of the spatial and temporal gradient of the field.
节选。目前,动力学等离子体模拟通常用于研究实验室和空间等离子体的大量非线性行为和特性。特别是在高能物理学和天体物理学中,等离子体通常在超强电磁场中演化,前者是由强激光束产生的,后者是由旋转致密物体(如中子星和黑洞)产生的。在这些超强电磁场中,陀螺周期比我们希望研究等离子体演化的时间尺度小几个数量级。需要一些近似,例如人为地降低电磁场强度,这肯定是不令人满意的。这种缩小尺度的主要缺陷是,它不能再现粒子加速到超过$gamma approx 10^3-10^4$的洛伦兹系数的超相对论速度。在本文中,我们设计了一种新的算法,通过在电场和磁场平行的特殊帧上使用洛伦兹提升,可以捕捉到粒子运动和加速度到$10^{15}$甚至更高。假设这些场在空间上是局部均匀的,在时间上是恒定的,我们在小于场的时空梯度的长度尺度的极小区域内解析求解运动方程。
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引用次数: 8
Bond relaxation and electronic properties of two-dimensional Sb/MoSe2 and Sb/MoTe2 van der Waals heterostructures 二维Sb/MoSe2和Sb/MoTe2范德华异质结构的键弛豫和电子性质
Pub Date : 2019-10-04 DOI: 10.1063/1.5130533
Maolin Bo, Hanze Li, Zhongkai Huang, Lei Li, Chuang Yao
Van der Waals heterostructures have recently garnered interest for application in high-performance photovoltaic materials. Consequently, understanding the basic electronic characteristics of these heterostructures is important for their utilisation in optoelectronic devices. The electronic structures and bond relaxation of two-dimensional (2D) Sb/transition metal disulfides (TMDs, MoSe2, and MoTe2) van der Waals heterostructures were systematically studied using the bond-charge (BC) correlation and hybrid density functional theory. We found that the Sb/MoSe2 and Sb/MoTe2 heterostructures had indirect band gaps of 0.701 and 0.808 eV, respectively; further, these heterostructures effectively modulated the band gaps of MoSe2 (1.463 eV) and MoTe2 (1.173 eV). The BC correlation revealed four bonding and electronic contributions (electron-holes, antibonding, nonbonding, and bonding states) of the heterostructures. Our results provide an in-depth understanding of the Sb/TMD van der Waals heterojunction, which should be utilised to design 2D metal/semiconductor-based devices.
范德华异质结构最近在高性能光伏材料中的应用引起了人们的兴趣。因此,了解这些异质结构的基本电子特性对于它们在光电器件中的应用是重要的。利用键荷相关和杂化密度泛函理论,系统研究了二维(2D) Sb/过渡金属二硫化物(TMDs、MoSe2和MoTe2)范德华异质结构的电子结构和键弛豫。结果表明,Sb/MoSe2和Sb/MoTe2异质结构的间接带隙分别为0.701和0.808 eV;此外,这些异质结构有效地调制了MoSe2 (1.463 eV)和MoTe2 (1.173 eV)的带隙。BC相关性揭示了异质结构的四种成键和电子贡献(电子空穴、反键、非键和成键态)。我们的研究结果提供了对Sb/TMD范德华异质结的深入理解,该异质结应用于设计二维金属/半导体器件。
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引用次数: 4
Warm dense matter simulation via electron temperature dependent deep potential molecular dynamics 通过依赖于电子温度的深势分子动力学模拟热致密物质
Pub Date : 2019-08-31 DOI: 10.1063/5.0023265
Yuzhi Zhang, Chang Gao, Qianrui Liu, Linfeng Zhang, Han Wang, Mohan Chen
Simulating warm dense matter that undergoes a wide range of temperatures and densities is challenging. Predictive theoretical models, such as quantum-mechanics-based first-principles molecular dynamics (FPMD), require a huge amount of computational resources. Herein, we propose a deep learning based scheme, called electron temperature dependent deep potential molecular dynamics (TDDPMD), for efficiently simulating warm dense matter with the accuracy of FPMD. The TDDPMD simulation is several orders of magnitudes faster than FPMD, and, unlike FPMD, its efficiency is not affected by the electron temperature. We apply the TDDPMD scheme to beryllium (Be) in a wide range of temperatures (0.4 to 2500 eV) and densities (3.50 to 8.25 g/cm$^3$). Our results demonstrate that the TDDPMD method not only accurately reproduces the structural properties of Be along the principal Hugoniot curve at the FPMD level, but also yields even more reliable diffusion coefficients than typical FPMD simulations due to its ability to simulate larger systems with longer time.
模拟温度和密度范围很大的温暖致密物质是一项挑战。预测理论模型,如基于量子力学的第一性原理分子动力学(FPMD),需要大量的计算资源。在此,我们提出了一种基于深度学习的方案,称为电子温度依赖的深势分子动力学(TDDPMD),以FPMD的精度有效地模拟温暖的致密物质。TDDPMD模拟比FPMD快几个数量级,并且与FPMD不同,其效率不受电子温度的影响。我们将TDDPMD方案应用于铍(Be)在宽温度(0.4至2500 eV)和密度(3.50至8.25 g/cm$^3$)范围内。我们的研究结果表明,TDDPMD方法不仅在FPMD水平上沿着主Hugoniot曲线准确地再现了Be的结构特性,而且由于其能够模拟更大的系统和更长的时间,因此比典型的FPMD模拟产生了更可靠的扩散系数。
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引用次数: 20
A full Stokes subgrid model for simulation of grounding line migration in ice sheets using Elmer/ICE(v8.3) 使用Elmer/ ice (v8.3)模拟冰盖接地线迁移的全Stokes子网格模型
Pub Date : 2019-08-28 DOI: 10.5194/gmd-2019-244
Gong Cheng, Per Lötstedt, L. von Sydow
Abstract. The full Stokes equations are solved by a finite element method for simulation of large ice sheets and glaciers. The simulation is particularly sensitive to the discretization of the grounding line which separates the ice resting on the bedrock and the ice floating on water and is moving in time. The boundary conditions at the ice base are enforced by Nitsche's method and a subgrid treatment of the elements in the discretization close to the grounding line. Simulations with the method in two dimensions for an advancing and a retreating grounding line illustrate the performance of the method. It is implemented in the two dimensional version of the open source code Elmer/ICE.
摘要用有限元法求解了大冰原和冰川的全Stokes方程。模拟对基岩上的冰与水面上随时间移动的冰之间的接地线的离散化特别敏感。冰基的边界条件由Nitsche方法和靠近接地线的离散化单元的子网格处理来实现。用该方法对前进接地线和后退接地线进行了二维仿真,验证了该方法的有效性。它是在开源代码Elmer/ICE的二维版本中实现的。
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引用次数: 0
New stable, explicit, first order method to solve the heat conduction equation 新的稳定的、显式的、一阶的热传导方程求解方法
Pub Date : 2019-08-26 DOI: 10.32973/JCAM.2020.001
E. Kovács
We introduce a novel explicit and stable numerical algorithm to solve the spatially discretized heat or diffusion equation. We compare the performance of the new method with analytical and numerical solutions. We show that the method is first order in time and can give approximate results for extremely large systems faster than the commonly used explicit or implicit methods.
提出了一种新的显式稳定的数值算法来求解空间离散的热或扩散方程。我们将新方法的性能与解析解和数值解进行了比较。我们证明了该方法在时间上是一阶的,并且可以比常用的显式或隐式方法更快地给出超大系统的近似结果。
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引用次数: 13
An implicit P-multigrid flux reconstruction method for simulation of locally preconditioned unsteady Navier–Stokes equations at low Mach numbers 低马赫数局部预置非定常Navier-Stokes方程模拟的隐式p -多网格通量重建方法
Pub Date : 2019-08-11 DOI: 10.13016/M2ZXLR-YRBL
Lai Wang, Meilin Yu
The authors gratefully acknowledge the support of the Office of Naval Research through the award N00014-16-1-2735, and the faculty startup support from the department of mechanical engineering at the University of Maryland, Baltimore County (UMBC). The hardware used in the computational studies is part of the UMBC High Performance Computing Facility (HPCF). The facility is supported by the U.S. National Science Foundation through the MRI program (grant nos. CNS-0821258, CNS-1228778, and OAC-1726023) and the SCREMS program (grant no. DMS-0821311), with additional substantial support from UMBC.
作者感谢海军研究办公室通过N00014-16-1-2735奖的支持,以及马里兰大学巴尔的摩县(UMBC)机械工程系的教师启动支持。计算研究中使用的硬件是UMBC高性能计算设施(HPCF)的一部分。该设施由美国国家科学基金会通过MRI项目(批准号:CNS-0821258, CNS-1228778和OAC-1726023)和SCREMS项目(批准号:CNS-0821258, CNS-1228778和OAC-1726023)支持。DMS-0821311),并得到UMBC的额外大力支持。
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引用次数: 2
期刊
arXiv: Computational Physics
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