共查询到20条相似文献,搜索用时 78 毫秒
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用分子动力学方法研究了单个吸附原子在Ag(001)表面的自扩散现象,其中相互作用势采用了更适合于表面特性的表面嵌入势(SEAM势).观察到了丰富的扩散机制,包括简单交换机制、复杂交换机制、跳跃机制及一种新的渡越机制.提出了复杂交换机制的另一种竞争交换模型.对所有扩散机制的统计结果表明,吸附原子与表面原子间的交换扩散占主导.另外,由吸附原子扩散的Arrhenius行为及能量弛豫方法计算得到了简单交换机制的激活能为0.39eV,它小于跳跃机制的激活能0.47eV.
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采用改进分析型嵌入原子法计算了Pt(110)表面自吸附原子的能量和法向力.当Pt吸附原子位于Pt(110)表面第一层原子的二重对称洞位上0.11nm时最稳定.Pt吸附原子的最佳迁移路径是由一个二重对称洞位沿密排方向迁移到最近邻的另一个二重对称洞位.在吸附原子远离表面的过程中,将依次经过排斥、过渡和吸引等三个区域.在排斥区和过渡区,由于吸附原子与表面原子间强的相互作用势,吸附原子的能量和法向力的形貌图均为(110)面原子排列的复形,与对势理论和嵌入原子法得到的结果一致.在吸引区,由于多体相互作用及晶体中原子
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金属表面
自吸附
能量
力 相似文献
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具有表面弛豫的液体自扩散的Monte Carlo模拟 总被引:1,自引:0,他引:1
研究多孔介质中液体的自扩散行为能获得介质的微观结构信息,有助于了解介质中液体的传输性质.以具有不同孔隙大小的无限长圆柱体模型中的液体为对象,采用Monte Carlo随机行走方法,模拟存在表面弛豫时液体的自扩散系数和核自旋磁化强度随时间的变化,导出将NMR弛豫参数和随机行走参数联系在一起的表达式.结果表明:在快扩散区,液体的核自旋磁化强度随弛豫时间呈单指数衰减,且自扩散系数在短时情况下独立于表面弛豫率;在慢扩散区,液体的核自旋磁化强度衰减和自扩散系数在短时情况下均与表面弛豫率无关.模拟结果与理论分析相吻合,可用于求解介质的表面积与体积之比及孔径大小等结构信息. 相似文献
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研究多孔介质中液体的自扩散行为能获得介质的微观结构信息,有助于了解介质中液体的传输性质.以具有不同孔隙大小的无限长圆柱体模型中的液体为对象,采用Monte Cado随机行走方法,模拟存在表面弛豫时液体的自扩散系数和核自旋磁化强度随时间的变化,导出将NMR弛豫参数和随机行走参数联系在一起的表达式.结果表明:在快扩散区,液体的核自旋磁化强度随弛豫时间呈单指数衰减,且自扩散系数在短时情况下独立于表面弛豫率;在慢扩散区,液体的核自旋磁化强度衰减和自扩散系数在短时情况下均与表面弛豫率无关.模拟结果与理论分析相吻合,可用于求解介质的表面积与体积之比及孔径大小等结构信息. 相似文献
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付玲 《原子与分子物理学报》2019,36(6)
本文系统研究了H、N、O、C、S等原子,N2、NH3、NO、CO等分子和CH3、CH、CH2和OH等自由基在Pt(100)表面的吸附. 从能量上来看,吸附能力从小到大的顺序是N2相似文献
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本文系统研究了H、N、O、C、S等原子,N_2、NH_3、NO、CO等分子和CH_3、CH、CH_2和OH等自由基在Pt(100)表面的吸附.从能量上来看,吸附能力从小到大的顺序是N_2NH_3COCH_3NOHOHNCH2OSCHC.原子类吸附物中H、N、O的最稳定吸附位均为桥位,而S、C则倾向于四重空位.所研究的分子吸附物(N_2、NH3、CO、NO),N_2和NH_3有且只有一种顶位吸附结构,CO和NO均优先吸附在空位.自由基吸附物(CH、CH_2、CH_3、OH)在Pt(100)表面上的吸附,CH_3优先吸附在顶位,CH_2、OH它们的最稳定吸附位均为桥位.原子、分子和自由基吸附后,会引起Pt(100)原子层间距的改变. 相似文献
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We use ab initio density-functional theory supplemented with the embedded-atom method to study the self-diffusion of small clusters on the (111) surface of eight fcc metals. A zigzag motion is found to be important in the dimer and tetramer diffusions. The dimer diffuses by a zigzag and concerted motion. The trimer diffuses by a concerted three-atom motion. The tetramer diffuses through a zigzag motion where only two atoms move simultaneously in each step. Thus, instead of increasing, the migration energy is lowered (or stays constant) for the tetramer as compared to that for the trimer. This novel break of the upwards trend in migration energy is predicted to be a general phenomenon. 相似文献
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The surface segregation energies for a single metal impurity to the (100) surface of nine fcc metals (Cu, Ag, Au, Ni, Pd,
Pt, Rh, Al and Ir) have been calculated using the MAEAM and molecular dynamics (MD) simulation. The results show that the
effect of the surface is down to the fourth-layer and an oscillatory or monotonic damping (|E
1| > |E
2| > |E
3| > |E
4|) phenomenon in segregation energy has been obtained. The absolute value of the segregation energy E
1 for a single impurity in the first atomic layer is much higher than that in the nether layers. Thus, whether the surface
segregation will work or not is mainly determined by E
1 which is in good relation to the differences in surface energy between the impurity and host crystals ΔQ = Q
imp − Q
hos. So we conclude that an impurity with lower surface energy will segregate to the surface of the host with higher surface
energy.
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We study systematically the dimer diffusion on a series of metal fcc(0 0 1) surfaces. The atomic interactions are modeled by the realistic model potentials including embedded-atom method potential, surface-embedded-atom method potential, and Rosato-Guillopé-Legrand potential. Based on the results of the static calculations and the molecular dynamics simulations, three different kinds of fcc(0 0 1) surfaces can be distinguished named hard, middle, and soft. On the different kind of surfaces, not only the dominant diffusion mechanism but also the physical model for exchange mechanism is different. In addition, besides the conventional hopping and exchange mechanisms, some other interesting diffusion mechanisms for dimers are observed in our molecular dynamics simulations such as exchange rotation mechanism, cooperative hopping mechanism, and cooperative exchange mechanism. 相似文献
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Molle A Buatier de Mongeot F Molinari A Xiaerding F Boragno C Valbusa U 《Physical review letters》2004,93(25):256103
We report on the far from equilibrium self-organized morphologies obtained after Xe ion irradiation of the Rh(110) and Cu(110) surfaces. Here we experimentally identify by means of high resolution LEED a novel interfacial state characterized by a rhomboidal pyramid islanding with majority steps oriented along nonequilibrium low-symmetry directions. The formation of the novel rhomboidal pyramid state and the transition to the well-known rippled phases results from a delicate interplay of kinetic processes which are controlled by acting on temperature, ion flux, and impact energy. 相似文献
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Pariwise interactions of the adatoms and ions adsorbed on metal surfaces has been investigated with the help of the pole approximation in integral equations of the Lippman-Swinger type. These interactions have been shown to depend mainly both on the type of the metal spectrum and on the electron structure of the adatoms. The theory developed in this paper gives a satisfactory explanation of several facts observed in experiments, especially the longrange oscillating interaction between adatoms. 相似文献
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Molecular dynamics simulation of nanoscale surface diffusion of heterogeneous adatoms clusters 下载免费PDF全文
Muhammad Imran Fayyaz Hussain Muhammad Rashid Muhammad Ismail Hafeez Ullah Yongqing Cai M Arshad Javid Ejaz Ahmad S A Ahmad 《中国物理 B》2016,25(7):76601-076601
Molecular dynamics simulation employing the embedded atom method potential is utilized to investigate nanoscale surface diffusion mechanisms of binary heterogeneous adatoms clusters at 300 K, 500 K, and 700 K. Surface diffusion of heterogeneous adatoms clusters can be vital for the binary island growth on the surface and can be useful for the formation of alloy-based thin film surface through atomic exchange process. The results of the diffusion process show that at 300 K, the diffusion of small adatoms clusters shows hopping, sliding, and shear motion; whereas for large adatoms clusters(hexamer and above), the diffusion is negligible. At 500 K, small adatoms clusters, i.e., dimer, show almost all possible diffusion mechanisms including the atomic exchange process; however no such exchange is observed for adatoms clusters greater than dimer. At 700 K, the exchange mechanism dominates for all types of clusters, where Zr adatoms show maximum tendency and Ag adatoms show minimum or no tendency toward the exchange process. Separation and recombination of one or more adatoms are also observed at 500 K and 700 K. The Ag adatoms also occupy pop-up positions over the adatoms clusters for short intervals. At 700 K, the vacancies are also generated in the vicinity of the adatoms cluster,vacancy formation, filling, and shifting can be observed from the results. 相似文献