title: Theoretical investigation on the influence of temperature and crystallographic orientation on the breaking behavior of copper nanowire.
abstract: In this paper, molecular dynamics simulations have been conducted to study the mechanical stretching of copper nanowires which will finally lead to the formation of suspended liner atomic chains. A total of 2700 samples have been investigated to achieve a comprehensive understanding of the influence of temperature and orientation on the formation of linear atomic chains. Our results prove that linear atomic chains do exist for [100], [111] and [110] crystallographic directions. Stretching along the [111] direction exhibits a higher probability in forming the two-atom contact than that along the [110] and [100] directions. However, for longer linear atomic chains, there emerges a reversed trend. In addition, increasing temperature may decrease the formation probability for stretching along [111] and [110] directions, but this influence is less obvious for that along the [100] direction.
authors.affiliation: Key Laboratory of Analytical Chemistry for Life Science (Ministry of Education), School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, China 210008.
authors.forename: Yunhong
authors.initials: Y
authors.lastname: Liu
authors.forename: Fenying
authors.initials: F
authors.lastname: Wang
authors.forename: Jianwei
authors.initials: J
authors.lastname: Zhao
authors.forename: Luyun
authors.initials: L
authors.lastname: Jiang
authors.forename: Manabu
authors.initials: M
authors.lastname: Kiguchi
authors.forename: Kei
authors.initials: K
authors.lastname: Murakoshi
mesh_terms: D002627:Chemistry, Physical / Q000379:methods; D003198:Computer Simulation; D003300:Copper / Q000737:chemistry*; D018360:Crystallography, X-Ray / Q000379:methods; D008968:Molecular Conformation; D036103:Nanotechnology / Q000379:methods; D053770:Nanowires / Q000737:chemistry*; D011336:Probability; D013314:Stress, Mechanical; D013696:Temperature
chemical_list: D003300:Copper