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双语推荐：EAM势

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本文中，我们用新的晶格反演方法获得了系列原子间相互作用势；用晶格反演方法改进EAM （Embedded Atom Method，嵌入原子方法）势，并对晶格反演EAM势和多重晶格反演EAM势进行了探索，对Ni-Al、Fe-Al、Co-Al、Ti-Al等二元合金的力学及热力学性质进行了原子级模拟计算。我们采用晶格反演方法获得层状材料的层间势，重点对石墨烯材料进行了研究。同时，我们用第三类晶格反演方法获得各种金属/化合物界面原子相互作用势并进行了系列性应用，并利用晶格反演对势在金属间化合物中进行应用拓展，对重要的稀土和锕系金属间化合物的结构和热力学性质进行了原子级模拟计算。这对含有无序子晶格结构体系的处理提供了新的方法。
In this paper, we acquired series of interatomic potentials by new lattice inversion methods, improved EAM (Embedded Atom Method) potentials by the lattice inversion methods, and some progresses have been made in lattice inversion EAM and multiple lattice inversion EAM. We carried out atomistic simulations on the structure and thermodynamic properties of Ni-Al, Fe-Al, Co-Al, Ti-Al binary alloys. We acquired the interlayer potentials for interlayer materials by lattice inversion method, and mainly studied graphite materials. Meanwhile, using the third type inversion method, we acquired the interfacial potentials of various metal/compound interfaces and performed series of applications, and extended to study intermetallic compounds by lattice inversion pair potentials, atomistic simulations on the structure and thermodynamic properties of important rare-earth and actinide compounds were caryied out. This provide new methods to deal with the compounds containing disordered sub-l

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以金属Zr的一种嵌入原子形式(EAM)的势函数为基础,通过引入一个调制函数的办法,在不同范围内修改了EAM势函数的对势部分和原子电子密度分布部分,然后采用分子动力学方法计算点缺陷(间隙原子(SIA)和空位)形成能和初级离位原子(PKA)的阈值能,从而探讨这些物理量对势函数的不同部分的敏感程度。计算结果表明:势函数的对势部分长程范围内的形式对缺陷的形成影响较小,其短程范围的形式对SIA的形成比对空位的形成影响程度更大;对于PKA的阈值能,其敏感区域来自于势函数的对势部分和原子电子密度分布的短程范围部分,但在不同晶向上的PKA的阈值能对势函数的敏感程度有所不同。这些研究结果对于在研究Zr金属的辐照损伤中势函数的选择或构建有指导意义。
For the purpose of detecting the sensitive parts of an embedded atom method(EAM) potential which is considered to be used in molecular dynamics simulation of radiation effects of Zirconium, we introduce a modulation function to modify the pairwise potential and the atomic electron-density distribution of the EAM potential. Based on the modified potential function, the formation energies of the self-interstitial atom (SIA) and the vacancy atom are calculated as well as the displacement threshold energy of primary knock-on atom (PKA). The results indicate that the short range part of the pairwise potential has more greater influence on the SIAs formation than the vacancy formation. The defect formation energies are also very sensitive to the behavior of the atomic electron-density function in the range which is close to the cutoff distance. The displacement threshold is sensitive to the short range behaviors of both the pairwise potential and the atomic electron-density function, however

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应用嵌入原子势(EAM)和分子动力学方法对纳米单晶铝杆在外载荷作用下的原子滑移、位错等形变行为做了一些现象分析和研究.研究发现在势能曲线有明显抖动的地方对应的时间步刚好有滑移产生,说明滑移机制在纳米铝杆塑性变形过程中起着非常重要的作用.
By using the molecular dynamics combining the EAM potential,we simulated mechanical be-havior of nano-aluminium-bar under tensile load along [100]crystal orientations at three different tem-peratures.Combining with average atom potential verse MD time step curve,we described the mechani-cal performance of nano-aluminium-bar.Research results show that slippage mechanism plays an impor-tant role in the plastic deformation and the potential curves change diagnostically at the MD step of slip-page.

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针对神东公司四公司整合并存的三套企业资产管理(EAM)系统,提出了一套符合神东公司的管理模式,全面升级整合成统一的一个EAM系统。文章从资产管理和维修管理出发,剖析旧系统各项功能,结合各层次的业务需求,实现资产和维修管理的精细化管理。经过大量的数据测试,该系统稳定性强,显著提高了企业资产管理系统的操作管理品质。
According to the coexistence of three Enterprise Asset Management （EAM） systems in Shendong Enterprise, the paper proposed an EAM system for asset management by upgrading and integration. The data test shows that the system has good stability and can improve operation management quality of enterprise asset management.

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采用三维分子动力学模拟方法,使用Ercolessi和Adams建立的嵌入原子法(EAM)多体势函数,模拟了二维晶格失配铝膜晶体中失配位错的形成过程,通过体系结构和能量曲线两种方法研究了温度对位错出现厚度的影响.结果显示:温度对于失配位错的形成有影响.同等条件下,随着温度的升高,失配位错的出现厚度变薄.
Three-dimensional molecular dynamics simulations of the misfit dislocations formation in epi-taxial aluminum films with two-dimensional mismatch have been carried out .The embedded atom meth-od (EAM) potential ,developed by Ercolessi and Adams ,was employed for computing atomic interaction in aluminum . T he atomic structure evolution and energy variation have been used to investigate the effect of temperature on the film thickness w hen the misfit dislocation emerges .T he results show that the temperature has a strong influence on misfit dislocation formations .With the same conditions ,the appearance thicknesses of misfit dislocation in aluminum films become thinner as temperature arises .

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运用分子动力学模拟技术建立多刀具纳米切削铜模型,工件原子间相互作用力采用eam势计算,工件与刀具原子间相互作用力采用morse势计算,刀具原子间相互作用力采用tersoff势计算.通过分析切削过程中瞬间原子图像、切削力、能量、温度,发现多刀具纳米切削过程并不等同于单把刀具多次走刀,刀具之间相互干涉会影响切削力的变化.结果显示多刀具与单把刀具切削比较,切削力在一定程度内会变小,工件的温度相对较高,最终会影响切削效果.
A multi-tool nanometric cutting model of single crystal copper is built by molecular dynamics simulation technique .The model include the utilization of the eam potential function to simulate the interatomic force between workpiece atoms , the Morse Potential function between the workpiece and tool atoms , the tersoff potential function between tool atoms .By analyses of nanometric cutting process , cutting forces , energy and tem-perature , it is observed that the multi -tool cutting process is very different from the single tool on many ways . Tools are affected by each other and then the cutting force is affected .The discussion implies that comparing with a single tool nanometric cutting , the cutting force becomes smaller , the temperature of workpiece becomes higher in the multi-tool nanometric cutting process , and then cutting performance is affected .

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简述了神东煤炭集团公司寄售物资管理模式、业务操作过程及存在问题,并详细介绍了新的寄售物资管理模式以及EAM在寄售物资管理中所起到的作用、实现的功能和带来的收益。
The paper summarized the consignment of materials management mode, the operational process and problems and introduced the new consignment of materials management mode, the effect of EAM system in consignment of materials management.

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采用分子动力学模拟方法对纳米双晶镁裂纹扩展的微观机制进行研究和分析,用EAM势描述镁原子之间的相互作用。结果表明:在拉伸载荷下,随着旋转界面角的增大,晶界由离散点状变为线状且晶界能量变大;裂纹扩展从裂纹尖端开始,经历"锐化-钝化-锐化"的循环变化过程;在界面角较大时,由于晶界的存在使其对裂纹扩展起到阻碍作用,裂纹扩展速率减小。因此,从理论上讲可通过将晶粒旋转合适的角度来提高有裂纹缺陷的双晶镁材料的韧性。
Molecular dynamics simulation was applied to investigate the deformation mechanism of bicrystal magnesium with cracks. EAM potential was selected to describe the relationship between magnesium atoms. The result shows that with tilt angles increasing,the grain boundary(GB)turns from dot into threadiness under tension loading. The crack propagates from the tip of crack and experiences cyclic deformation process such as“sharpening-blunting-sharpening”. The propagation velocity of crack decreases with larger tilt angle and the crack is blocked by grain boundary. Therefore,it is viable to promote the toughness of bicrystal magnesium with crack by rotating the tilt angle in proper degree.

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文中针对银的晶格特征和银薄膜的生长特性，建立了基于KMC( Kinetic Monte Carlo)方法的银薄膜生长模型，模拟了单层Ag膜生长初期的表面形貌。在周期性基底且层间原子间采用交错排列的方式条件下，采用EAM( Embedded Atom Method)计算原子间作用势，并针对金属Ag的晶格特征及其成膜特性进行建模，编程，实验。实验结果表明：在温度不变的情况下，随着覆盖度的增加，表面原子的数量增多，且出现二维岛状生长；岛的生长形貌经历了从分散到凝聚生长的过程；原子岛的数量减少，同时岛的尺寸在增大。
In this paper,aimed at the lattice characteristics of silver and silver film growth feature,the silver film growth model is set up based on KMC,surface morphology of monolayer Ag film is simulated. Under the condition of periodic basement and interlayer between atoms,use EAM ( Embedded Atom Method) to calculate the inter-atomic potential. According to the characteristics of the lattice of metal Ag and film-forming characteristic,carry out the modeling,programming,and experiment. The results show that in the case of constant temperature,with the increase of coverage, the number of surface atoms increases, and a two-dimensional island growth raises. The growth of the island morphology has experienced the process from scattered to the growth of the condensation. The number of atoms is-land is reduced,at the same time,the size of the island is increased.

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利用独立振子模型能量耗散机制和金属晶体的体积效应建立由基体（铁晶体）和对偶（铁晶体）组成的光滑接触平面干摩擦模型，以分子动力学模拟为研究方法，采用EAM势（嵌入势）计算摩擦模型的系统势能变化，并根据势能变化与摩擦力的关系模型，得到不同条件下摩擦力的变化情况，根据宏观状态下滑动摩擦因数计算公式，得到对应条件下的摩擦因数。通过分子动力学模拟研究发现，随着法向载荷、滑行速度的增大，环境温度的升高，摩擦因数均减小。
Based on the independent oscillator model energy dissipation mechanism and metal crystal volume effect,the smooth contact plane dry friction model consisting of the base body (iron crystal)and the dual (iron crystal)was estab-lished.The variation of potential energy of the iron crystal system was calculated with the EAMpotential function by mo-lecular dynamics simulation method.According to the relationship between the variation of potential energy and sliding friction,the changes of friction in different conditions were got.According to the macro sliding friction coefficient calcula-tion formula,the friction coefficient in corresponding condition was calculated.The results indicate that friction coefficient is decreased with the increasing of normal load,the increasing of sliding velocity and the rising of ambient temperature.

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