非晶纳米Ni500团簇等温晶化过程中的结构与动力学研究

徐志欣; 李家云; 孙民华; 姚秀伟

doi:10.7498/aps.62.186101

摘要

采用分子动力学方法和镶嵌原子势, 模拟了500个Ni原子(简称Ni500)组成的纳米团簇的等温晶化过程. 通过对纳米Ni团簇的动力学行为和微观结构演变的研究, 发现Ni500在高温时是一步晶化的, 在低温时则呈现出多步晶化的特征. 在多步晶化的过程中, 团簇结构会陷入多个亚稳态结构, 经过原子重排, 进入能量更低的亚稳态, 最后完成晶化. 在多步晶化过程中, 原子的位置重排是通过协同跳跃运动实现的, 其协同运动方式不但有常见的线型协同运动, 也有多个原子的集体平移运动等其他形式.

关键词:

Abstract

Molecular dynamics simulations are performed on nano clusters with 500 nickle atoms (Ni500) to determine the structure and dynamics in the isothermal crystallization using embed atom model potentials. Through the study of nano Ni cluster dynamic behavior, we find that multi-step crystallization process of Ni500 is at temperatures far below the melting temperature (Tm), whereas one-step crystallization process is at the temperatures just below Tm. Multi metastable states are observed before Ni500 becomes fully crystallized in multi-step crystallization process. We find that atom rearrangements take not only string-like cooperative motion manner but also other collective motion manner.

Keywords:

作者及机构信息

1.
半导体纳米复合材料省部共建重点实验室, 哈尔滨师范大学物理与电子工程学院, 哈尔滨 150025

基金项目: 国家自然科学基金(批准号:10947009);黑龙江省教育厅科研基金(批准号:11551146)和哈尔滨市科技创新人才研究专项资金(批准号:2010RFQXG028)资助的课题.

Authors and contacts

1.
Key Laboratory of Semiconductor Nanocomposite Materials, Ministry of Education, School of Physics and Electronic Engineering, Harbin Normal University, Harbin 150025, China

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 10947009), the Scientific Research Fundation of the Education Department of Heilongjiang Province, China (Grant No. 11551146), and the Natural Science Foundation for Young Scientists of Heilongjiang Province, China (Grant No. 2010RFQXG028).

参考文献

[1]	Yang Q W, Zhu R Z 2005 Acta Phys. Sin. 54 89 (in Chinese) [杨全文, 朱如曾 2005 物理学报 54 89]
[2]	Gafner Y Y, Gafner S L 2004 Phys. Sol. State. 46 1327
[3]	Zhang Y N, Wang L, Bian X F 2003 J. Acta Phys. Chim. Sin. 19 35 (in Chinese) [张妍宁, 王丽, 边秀房 2003 物理学报 19 35]
[4]	Gafner S L, Redel L V 2008 Physics 72 1382
[5]	Asuquo C C, Bowles R K 2012 J. Phys. Chem. C 116 14619
[6]	Mendez-Villuendas E, Bowles R K 2007 Phys. Rev. Lett. 98 185503
[7]	Chen Q, Sun M H 2012 Acta Phys. Sin. 61 146101 (in Chinese) [陈青, 孙民华 2012 物理学报 61 146101]
[8]	Chen Q, Sun M H 2013 Acta Phys. Sin. 62 036101 (in Chinese) [陈青, 孙民华 2013 物理学报 62 036101]
[9]	Honeycutt J D, Andersen H C 1987 J. Phys. Chem. 91 4950
[10]	Qi W, Wang M 2004 Mater. Chem. Phys. 88 280
[11]	Alavi S, Thompson D L 2006 J. Phys. Chem. A 110 1518
[12]	Zhou L L, Liu R S 2012 Physica B: Condensed Matter 407 240
[13]	Li F, Liu X J, Hou H Y 2011 Intermetallics 19 630
[14]	Liu R S, Qin S P, Hou Z Y, Chen X Y, Liu F X 2004 Acta Phys. Sin. 53 3124 (in Chinese) [刘让苏, 覃树萍, 侯兆阳, 陈晓莹, 刘凤翔 2004 物理学报 53 3124]
[15]	Zhao J Z, Liu J, Zhao Y 2007 Acta Phys. Sin. 56 445 (in Chinese) [赵九洲, 刘俊, 赵毅 2007 物理学报 56 445]
[16]	Donati C, Douglas J F, Kob W, Plimpton S J, Poole P H, Glotzer S C 1998 Phys. Rev. Lett. 80 2338

施引文献

[1]	Yang Q W, Zhu R Z 2005 Acta Phys. Sin. 54 89 (in Chinese) [杨全文, 朱如曾 2005 物理学报 54 89]
[2]	Gafner Y Y, Gafner S L 2004 Phys. Sol. State. 46 1327
[3]	Zhang Y N, Wang L, Bian X F 2003 J. Acta Phys. Chim. Sin. 19 35 (in Chinese) [张妍宁, 王丽, 边秀房 2003 物理学报 19 35]
[4]	Gafner S L, Redel L V 2008 Physics 72 1382
[5]	Asuquo C C, Bowles R K 2012 J. Phys. Chem. C 116 14619
[6]	Mendez-Villuendas E, Bowles R K 2007 Phys. Rev. Lett. 98 185503
[7]	Chen Q, Sun M H 2012 Acta Phys. Sin. 61 146101 (in Chinese) [陈青, 孙民华 2012 物理学报 61 146101]
[8]	Chen Q, Sun M H 2013 Acta Phys. Sin. 62 036101 (in Chinese) [陈青, 孙民华 2013 物理学报 62 036101]
[9]	Honeycutt J D, Andersen H C 1987 J. Phys. Chem. 91 4950
[10]	Qi W, Wang M 2004 Mater. Chem. Phys. 88 280
[11]	Alavi S, Thompson D L 2006 J. Phys. Chem. A 110 1518
[12]	Zhou L L, Liu R S 2012 Physica B: Condensed Matter 407 240
[13]	Li F, Liu X J, Hou H Y 2011 Intermetallics 19 630
[14]	Liu R S, Qin S P, Hou Z Y, Chen X Y, Liu F X 2004 Acta Phys. Sin. 53 3124 (in Chinese) [刘让苏, 覃树萍, 侯兆阳, 陈晓莹, 刘凤翔 2004 物理学报 53 3124]
[15]	Zhao J Z, Liu J, Zhao Y 2007 Acta Phys. Sin. 56 445 (in Chinese) [赵九洲, 刘俊, 赵毅 2007 物理学报 56 445]
[16]	Donati C, Douglas J F, Kob W, Plimpton S J, Poole P H, Glotzer S C 1998 Phys. Rev. Lett. 80 2338

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