| SIZE EFFECTS AT NANO-SCALE: GOVERNING MECHANISM AND EFFICIENT SIMULATIONS |
| Bai YL(白以龙) ; Yang R(杨荣); Xiao P(肖攀); Tang YZ(唐溢哲); Bai, YL (reprint author), Chinese Acad Sci, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China
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| 会议录名称 | ADVANCES IN HETEROGENEOUS MATERIAL MECHANICS 2011
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| 2011
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| 页码 | 490-490
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| 会议名称 | 3rd International Conference on Heterogeneous Material Mechanics (ICHMM 2011)
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| 会议日期 | MAY 22-26, 2011
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| 会议地点 | Shanghai, PEOPLES R CHINA
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| 摘要 | Materials at nano-scale exhibit interesting behaviors in mechanical and other aspects. For instance, the Young's modulus of nano-scale samples demonstrates distinct size effects in both experiments and simulations, either increases or decreases with decreasing sample size. So, the challenging issue is: what mechanism underlies the opposite size effects and how to simulate the size effects correctly and efficiently in various possible applications In our work on size effect at nano-scale, it is found that the intermolecular potentials can significantly affect surface lattice and result in different size effects. For example, since L-J potential produces a repulsive equilibrium state in bulk, it would lead to a looser surface structure than bulk once a new surface is created, then results in the decrease of Young's modulus when sample size decreases. While Buckingham pair potential (with Coulomb interaction) induces the opposite size effect, owing to a denser surface resulting from an attractive equilibrium state. These findings have been justified with ID and 2D analysis or the comparison to experimental observations, [1-3]. For larger nano systems with more complex potentials, efficient simulations are badly needed. For this sake, a coupled method, MST/CST (Molecule and Cluster Statistical Thermodynamics) has been developed [3-4]. This method could bridge the gaps in both spatial and temporal scales involved in size effects. Practically, the MST/CST method is equal to MD to characterize the deformation of atomic lattice, phase transformation, etc, but it can beat the latter in computational efficiency. |
| 关键词 | Size Effect
Nano-scale
Intermolecular Potential
Mst/cst
Efficient Simulation
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| 课题组名称 | LNM材料的分子/细观统计力学行为
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| 资助信息 | Shanghai Univ
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| ISBN号 | 978-1-60595-054-9
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| URL | 查看原文
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| 收录类别 | CPCI
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| 语种 | 英语
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| 文献类型 | 会议论文
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| 条目标识符 | http://dspace.imech.ac.cn/handle/311007/45252
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| 专题 | 非线性力学国家重点实验室
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| 通讯作者 | Bai, YL (reprint author), Chinese Acad Sci, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China |
推荐引用方式
GB/T 7714 |
Bai YL,Yang R,Xiao P,et al. SIZE EFFECTS AT NANO-SCALE: GOVERNING MECHANISM AND EFFICIENT SIMULATIONS[C]ADVANCES IN HETEROGENEOUS MATERIAL MECHANICS 2011,2011:490-490.
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