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- Keywords QM/MM;Pseudopotential;Generalized Hybrid Orbital principle;Linking atom method;Empirical valence bond principle;Molecular orbital valence bond principle;INIOM; 赝势场;广义杂化轨道理论;连接原子法;经验价键理论;分子轨道价键理论;INIOM;
- Linking atom method 连接原子法
- The dual-species model is based on the Monte Carlo simulation conjoined with the embedded atom method(EAM)potentials. 双粒子模型的基础是描述原子之间相互作用势为EAM(embedded atom method)势的Monte Carlo模拟.
- Based on these programs, a tension simulation of the Ashby-Verrall model is done with NTP ensemble and EAM (Embed Atom Method). 在此基础上,采用NTP系综、EAM(Embed Atom Method,嵌入原子法)势对Ashby-Verrall模型和晶粒转出模型进行了分子动力学模拟拉伸。
- Surface effect, tension and bending of nano single-crystal copper are researched on the basis of molecular dynamics using the EAM (embedded atom method) potential. 本文主要应用分子动力学方法对纳米单晶铜杆的表面效应及拉伸、弯曲性能做了分析和研究。
- The physical properties along with the structure stability for Ag, Al, Au, Cu, Ni, Pb, Pd and Pt are calculated by embedded atom method (EAM). The calculated results of pure metals are in general agreement with the experimental values. 计算了 8种fcc金属 (Ag ,Al,Au ,Cu ,Ni,Pb ,Pd和Pt)和Al Pb互不溶体系的嵌入原子势 (EAM) ,并计算了用EAM模型计算的结构稳定性。
- Daw and Baskes have proposed the embedded atom method based on density functional theory. Embedded atom method has been applied to investigate the thermodynamic properties of alloys successfully. 最早由美国科学家Daw和Baskes提出的嵌入原子方法(EAM)理论,经过不断地发展和完善,已经成功地应用于对金属及合金热力学性质的模拟。
- Adatom diffusion mechanisms on metal fcc(100) surfaces is studied by a systematic static calculation and molecular dynamics based on a series of embedded atom method(EAM) potentials. 通过静态计算和分子动力学方法 ,系统地研究了吸附原子在金属fcc( 10 0 )表面的自扩散现象 ,所采用的模型势是一系列由原子嵌入方法 (EAM )得到的。
- In this thesis, the heteroepitaxial growths for Au/Cu(001), Au/Cu(111), Ag/Cu(001), Ag/Cu(111), Cu/Au(001) and Cu/Au(111) were simulated by molecular dynamic method(MD) with embedded atom method(EAM). 本文通过分子动力学方法,采用EAM原子间相互作用势分别对Au/Cu(001)、Au/Cu(111)、Ag/Cu(001)、Ag/Cu(111)、Cu/Au(001)和Cu/Au(111)异质外延生长进行了模拟,分析了异质外延岛形貌的演化、局域压力分布以及外延岛与基体之间的结合能和基体形变能。
- In this work, the parameters of embedded atom method for elements Al, Ce, Th and Yb have been determined by fitting the lattice constants, the cohesive energy, the monovacancy formation energy and the bulk modulus of elements. 本文运用欧阳义芳等人提出的普适分析型EAM理论(GAEAM(general analytic embedded atom method)),通过拟合纯元素的晶格常数、空位形成能、结合能和体积弹性模量等物理量,确定了铝(Al)、铈(Ce)、钍(Th)和镱(Yb)四个元素的嵌入原子参数。
- An embedded atom method (EAM) potential is used to calculate the interaction of aluminum atoms. 铝原子间相互作用势为嵌入原子法(EAM)多体势。
- The method seems good but it needs to be tried out. 这个方法似乎不错,但需要试验一下。
- modified analytic embedded atom method (MAE-AM) 改进分析型嵌入原子方法(MAEAM)
- The atom bomb is of catholic concern. 原子弹受到普遍的关注。
- That cannot get up an atom of sympathy for them. 那并不能激发起人们对他们的丝毫同情。
- Based on innovation ideas of mechanism combination, a study of atomization method was carried out upon the scheme design of complex mechanical system. 摘要基于机构组合创新思想进行复杂机械系统方案设计的自动化方法研究。
- Is there a link between smoking and lung disease? 吸烟与肺部疾病之间有关系吗?
- Scientists have unlocked the secret of the atom. 科学家已经揭开了原子的秘密。
- Adopt the reasonable oil/moisture atomization method to solve the problem of easy occurrence of neps to enhance the made-up rate.4. 三、采用合理雾化加油加湿方式,解决纤维间易产生毛粒现象,提高制成率。
- The act of linking a value to a particular attribute. 将一个值与一特定属性相连接的动作。