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Energetics and structures of hydrogen-vacancy clusters in tungsten based on genetic algorithm

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Science China(Physics,Mechanics & Astronomy) 2018年第10期61卷 100-103页

作者： LiFang Wang xiaolin shu GuangHong Lu Fei Gao Department of Physics Beihang University Department of Nuclear Engineering and Radiological Sciences University of Michigan

The behavior of hydrogen （H） in metals has been a long- standing research topic in materials science. One of the most compelling subjects is the deleterious effects of H on the microstructural evolution of materials; these effects include H embrittlement, superabundant vacancy formation, and blistering. Vacancies have been demonstrated through both experiments and computational simulations to have strong H trapping effects [1], resulting in increased H retention [2], gas-filled bubble formation [3-5], and surface modification [6-9]. In addition, at high temperatures and high H pressures, superabundant vacancy formation induced by H is observed [ 10,11 ]. Unfortunately, even though substantial research has been conducted on the interplay between H and vacancies [12-14], the detailed processes by which H-vacancy com- plexes nucleate, grow, and agglomerate remain unclear. In these processes, the energetics and structures of H-vacancy clusters are undoubtedly important.

关键词：微结构基因算法聚类氢材料科学计算模拟表面修正钨

Effect of hydrogen on grain boundary migration in tungsten

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Science China(Physics,Mechanics & Astronomy) 2015年第7期58卷 75-83页

作者： YU Yi shu xiaolin LIU YiNan NIU LiangLiang JIN shuo GAO Fei LU GuangHong Department of Physics Beihang University Department of Nuclear Engineering and Radiological Science University of Michigan

Motivated by a grain boundary(GB) healing mechanism that GB turns into a mobile sink through migration to eliminate the vacancies in a bulk, we have further investigated the influence of the retained hydrogen(H) on the GB migration in tungsten using a molecular dynamics simulation. We show that H hinders the GB migration at different H concentrations and temperatures, and such friction of GB migration due to the presence of H increases with the H concentration and decreases with temperature. We demonstrate that H follows the GB-migration as the temperature is higher than 300 K. Most importantly, the presence of H induces a disordering of GB, which affects the GB migration significantly.

关键词： tungsten grain boundary hydrogen migration molecular dynamics disordering

An Auxiliary Monitoring Method for Well Killing Based on Statistical Data

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Fluid Dynamics & Materials Processing 2023年第8期19卷 2109-2118页

作者： shuang Liang Fangyu Luo Huihui Yu Jian Gao xiaolin shu CNPC Research Institute of Safety&Environment Technology BeijingChina Environmental Protection and Technical Supervision Research Institute PetroChina Southwest Oil&Gas Field CompanyShanghaiChina West East Pipeline Company of PipeChina ShanghaiChina

In the present study,a large set of data related to well killing is *** a complete exploration of the whole process leading to well-killing,various factors affecting such a process are screened and sorted,and a correlation model is built accordingly in order to introduce an auxiliary method for well-killing monitoring based on statistical *** available data show obvious differences due to the diverse control parameters related to different well-killing ***,it is shown that a precise three-fold relationship exists between the reservoir parameters,the elapsed time and the effectiveness of the considered well-killing *** proposed monitoring auxiliary method is intended to support risk assessment and optimization in the context of typical well-killing applications.

关键词： Well-killing Big Data monitoring

Kinetic Monte Carlo code development and application on the formation of hydrogen-vacancy clusters in tungsten

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Science China(Physics,Mechanics & Astronomy) 2019年第1期62卷 83-89页

作者： Chao Meng JianNan Hao Ke Xu Li-Fang Wang xiaolin shu shuo Jin Guang-Hong Lu Department of Physics Beihang University Beijing Key Laboratory of Advanced Nuclear Materials & Physics Beihang University

We have developed an object kinetic Monte Carlo(OKMC)code and simulated hydrogen-vacancy clustering behavior and dependence on temperature and hydrogen-vacancy ratio in *** each of the temperatures we simulated from 300 K to1000 K,H_nV clusters with smaller n form before those with larger *** elevating temperature leads to a decrease in hydrogen vacancies:H_(10)V and H_9V clusters dominate at 300 K and 600 K,whereas H_5V,H_6V,and H_7V clusters dominate when the temperature reaches 1000 ***,only H_nV clusters with smaller n formed when a lower hydrogen-vacancy ratio was used due to insufficient availability of hydrogen atoms to occupy *** results suggest hydrogen emission occurs very rarely at lower temperatures,while higher temperatures facilitate the dissociation of hydrogen from H_nV clusters.

关键词： tungsten hydrogen vacancy KMC

Formation of a disordered region at the grain boundary during migration with He atoms

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Science China(Physics,Mechanics & Astronomy) 2017年第4期60卷 78-81页

作者： Shi Yuan Hu Yi Yu Wei Shi Yuan YuHan Wang xiaolin shu GuangHong Lu Department of Physics Beihang University Institute of Applied Physics & Computational Mathematics Software Center for High Performance Numerical Simulation

W is considered a potential candidate as a plasma facing ma- terial for future nuclear fusion devices because of its high melting point, low sputtering rate, and low H or He solubility [1-3]. In a fusion environment, W will be in direct contact with heat flux, H/He particle fluxes, and the irradiation of high-energy neutrons, causing several defects to be generated, which decrease the service life of W materials. The grain boundary （GB）, which is an important type of defect, affects the various physical and mechanical properties of ma- terials. In the nuclear environment, the GB can act as a sink for the defects when the material is under irradiation.

关键词： migration sputtering solubility irradiation melting disordered defects candidate facing causing

Anisotropic interaction between self-interstitial atoms and 1/2<111> dislocation loops in tungsten

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Science China(Physics,Mechanics & Astronomy) 2021年第5期64卷 70-81页

作者： Hao Wang Ke Xu Dong Wang Ning Gao Yu-Hao Li shuo Jin xiaolin shu LinYun Liang Guang-Hong Lu School of Physics Beihang UniversityBeiing 100190China Science and Technology on Reactor Fuel and Materials Laborator Nuclear Power Institute of ChinaChengdu 610213China Institute of Frontier and Intedisciplinary Science Key Laboratory of Paricle Physics and Paricle rradiation(MOE)Shandong UniversityQingdao 266237China Instinute of Modern Physics Chinese Academy of SciencesLanzhou 730000China

We investigate the interaction between self-interstitial atoms(SIAs) and 1/2 self-interstitial dislocation loops in tungsten(W) via atomistic simulations. We explore the variation of the anisotropic distribution of binding energies with the shapes and sizes of the 1/2[111] loop and the nonequivalent configurations of SIAs. For an arbitrarily shaped loop, SIA can be more easily trapped in the concave region of the loop than the convex region, which forms a loop whose curvature is closer to that of a circular loop. The direction of SIAs can largely affect the interaction behaviors with the loop. The capture distance of an SIA by the edge of a circular-shaped 1/2[111] loop is clearly elongated along the direction of the SIA;however, it weakly depends on the size of the loop. Then, we analyze the slanted ring-like capture volume of SIAs formed by the circular loop based on their generated anisotropic stress fields. Furthermore, the binding energies obtained from the elastic theory and atomistic simulations are compared. The results provide a reasonable interpretation of the growth mechanism of the loop and the anisotropic interaction that induces irregular-shaped capture volume, affording an insight into the numerical and Object Kinetic Monte Carlo simulations to evaluate the long-term and large-scale microstructural evolution and mechanical properties of W.

关键词： atomic simulation dislocation loops capture volume irradiated tungsten

Vacancies and Antisites in B2 FeAl and DO_3 Fe_3Al with a Modified Analytic EAM Model

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Journal of Materials Science & Technology 2001年第6期17卷 601-604页

作者： xiaolin shu, Wan gyu HU, Hanning XIAO and Huiqiu DENG College of Materials Science and Engineering, Hunan University, Changsha 410082, China Ban gwei ZHANG International Centre of Materials Physics, Chinese Academy of Sciences, S Coll. of Mat. Sci. and Eng. Hunan Univ. Changsha 410082 China

A simple modified analytic EAM model for bcc Fe and fcc Al was used to calculate the lattice constant and elastic constants of B2 FeAl and DO3 Fe3Al alloys. The formation energies of ... 详细信息

A simple modified analytic EAM model for bcc Fe and fcc Al was used to calculate the lattice constant and elastic constants of B2 FeAl and DO3 Fe3Al alloys. The formation energies of vacancy and antisite were also calculated. The present calculations are in agreement with the experimental data and the theoretical results obtained by other authors.

关键词： Al DO Fe Vacancies and Antisites in B2 FeAl and DO3 Fe3Al with a Modified Analytic EAM Model EAM

The Effect of the Size and Electronic Factor on Occupation and Magnetic Property of Co Addition in L10 FePt Alloy

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The Effect of the Size and Electronic Factor on Occupation a...

Mid-long Term Optimal Dispatching Method of Hydro-thermal Power System Considering Scheduled Maintenance

中国材料大会2012

作者： xiaolin shu Yongfei Jia Ziyu Chen College of Physical Science and Nuclear Engineer Beijing University of Aeronautics and Astronautics

ISBN: (纸本)9783037856093;3037856092

The size and the electronic factor are used to analyze the occupation of doped Co atom in L10 FePt alloy as well as its influence on crystal structure and magnetic property. The Co atom located in Fe sublattice site is determined by the variance of the calculated structure and the doping energy results investigated by the first-principles calculations. The charge-density difference contour plot and Bader charge analysis can quantitatively distinguish the effects of the size and the electronic factor on physical properties of the doping alloy. The effect of the electronic factor on the doping energy is more dominant than that of the size factor. The size factor almost has no effect on saturation magnetization.

关键词： FePt alloy Co addition Size factor Electronic factor First principles

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中国电机工程学报 2012年第13期32卷 I0006-I0006,189页

作者： GE xiaolin shu Jun ZHANG Lizi North China Electric Power University

在中长期水火发电调度中考虑检修计划的影响是目前中长期水火发电调度面临的难题。利用现代整数代数建模技术，建立发电计划和检修计划协调优化的多场景调度模型。在该模型中，鉴于设备检修计划的连续性，在预测场景树的基础上，将场景... 详细信息

在中长期水火发电调度中考虑检修计划的影响是目前中长期水火发电调度面临的难题。利用现代整数代数建模技术，建立发电计划和检修计划协调优化的多场景调度模型。在该模型中，鉴于设备检修计划的连续性，在预测场景树的基础上，将场景节点划分成不同的场景，通过节点和场景关联矩阵，实现多场景下设备检修模型的构建。同时，鉴于中长期调度计划中发电计划和检修计划对时段间隔要求的不同，分别设置电量相关节点和电力相关节点，实现中长期发电计划和检修计划的协调。上述模型是一个大规模混合整数线性规划（mixed integer linear programming，MILP）问题，采用商用MILP求解器进行求解。大规模实际水火电系统的实例分析结果表明，所提模型和方法是可行、有效的。

关键词：长期优化调度定期维护发电系统水热电热能源平衡建模方法场景模型