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Modification of short-range repulsive interactions in ReaxFF reactive force field for Fe-Ni-Al alloy
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Huaqiang Chen 《中国物理 B》2021,30(8):86110-086110
The short-range repulsive interactions of any force field must be modified to be applicable for high energy atomic collisions because of extremely far from equilibrium state when used in molecular dynamics (MD) simulations. In this work, the short-range repulsive interaction of a reactive force field (ReaxFF), describing Fe-Ni-Al alloy system, is well modified by adding a tabulated function form based on Ziegler-Biersack-Littmark (ZBL) potential. The modified interaction covers three ranges, including short range, smooth range, and primordial range. The short range is totally predominated by ZBL potential. The primordial range means the interactions in this range is the as-is ReaxFF with no changes. The smooth range links the short-range ZBL and primordial-range ReaxFF potentials with a taper function. Both energies and forces are guaranteed to be continuous, and qualified to the consistent requirement in LAMMPS. This modified force field is applicable for simulations of energetic particle bombardments and reproducing point defects' booming and recombination effectively. 相似文献
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Huaqing Liu 《中国物理 B》2021,30(12):124701-124701
Previous Monte Carlo simulations have shown that ordered tetratic phases can emerge in a dense two-dimensional Brownian system of rotationally asymmetric hard kites having 90° internal angles. However, there have been no experimental investigations yet to compare with these simulation results. Here, we have fabricated two types of micron-sized kites having internal angles of 72°-90°-108°-90° and 72°-99°-90°-99°, respectively, and we have experimentally studied their phase behavior in two-dimensional systems. Interestingly and in contrast to the Monte Carlo simulations, the experimental results show a phase sequence of isotropic fluid-hexagonal rotator crystal-square crystal as the area fraction φA increases for both types of kites. The observed square crystal displays not only a quasi-long-range translational order but also (quasi-)long-range 4-fold bond- and molecular-orientational order; these characteristics confirm that tetratic order can emerge even in dense Brownian systems of rotationally asymmetric particles. A model based on local polymorphic configurations (LPCs) is proposed to understand the origin of the square lattice order in these dense kite systems. The results in this study provide a new route to realize custom-designed self-assembly of colloids by controlling LPCs. 相似文献
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单层波导缝隙阵天线与多层波导缝隙阵天线相比,具有结构简单,纵向尺寸更小,加工成本低等特点,本文首先对单层波导缝隙阵天线的功分网络进行了设计与仿真,分析了Π型结、T型结以及H-T功分网络的结构及场分布,并分别采用Π型结、T型结以及H-T功分网络完成了单层波导缝隙阵天线设计,仿真计算结果表明:Π型结、T型结可分别实现同相和反相等功率馈电,而H-T功分网络可实现任意功率馈电,均可以作为单层波导缝隙阵天线的功分单元。仿真结果验证了本文设计方法的正确性。 相似文献
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文章介绍为CGSP^*(China Grid Support Platform)身定制的一个基于分片的、松耦合的分布式文件系统。与现存的分布式文件系统相比,本系统有以下特点:(1)将资源层与管理层完全分离;(2)基于分片而不是整个文件进行管理;(3)数据资源和用户虚拟空间都纳入WSRF框架。以上几点都是针对网格海量数据密集型应用而设计的: 相似文献
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对(Bi,Pb)_2Sr_2Ca_2Cu_3O_y单相样品进行不同条件下的热处理,通过X射线衍射、电阻-温度关系、交流磁化率,以及Hall系数等测量,发现样品均具有较好的单相性,随着热处理条件的变化,其超导转变中点温度(T_c)有规律地分布在100—110K之间,T_c随载流子浓度(n_H)的增加而升高。实验结果表明,热处理条件对样品的相结构、超导转变温度和载流子浓度均有很大影响。作者认为,Bi系2223相的T_c,n_H与热处理所导致的氧含量变化以及局域组成和结构完整性之间存在着重要的关联。 相似文献
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设计了一种新型双负介质传输线结构,该传输线结构具有负的磁导率和负的介电常数,同传统的混合左右手(composite right/left-handed,CRLH)传输线相比,该结构以更简单的构成、更小的尺寸实现了更好的左手媒质特性。应用该结构设计制作了一个任意可调双频带谐波抑制带通滤波器,测量结果显示:该滤波器第一个通带位于2.45 GHz,具有0.5 dB的插损和56%(1 400 MHz)的3 dB带宽;第二个通带位于5.8 GHz,具有1 dB的插损和27%(1 600 MHz)的3 dB带宽。这种CRLH传输线滤波器在无线通信、导航等多频带微波系统中具有良好的应用价值。 相似文献
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