On the wurtzite to tetragonal phase transformation in ZnO nanowires. (23rd March 2017)

• Record Type: Journal Article
• Authors: Wang, Jun; Shen, Yaogen; Song, Fan; Ke, Fujiu; Liao, Xiaozhou; Lu, Chunsheng
• Is Part Of: Nanotechnology. Volume 28:Number 16(2017)
• Publication Date: 2017-03-23
• Subjects: ZnO nanowires -- phase transformation -- size effect -- strain rate -- molecular dynamics; Nanotechnology -- Periodicals; Nanotechnology -- Periodicals; Nanotechnology; Publications périodiques; Nanotechnologies; Periodicals; 620.5
• DOI: 10.1088/1361-6528/aa6566
• Languages: English
• ISSNs: 0957-4484

Abstract

Abstract: There is a long standing contradiction on the tensile response of zinc oxide nanowires between theoretical prediction and experimental observations. Although it is proposed that there is a ductile behavior dominated by phase transformation, only an elastic deformation and brittle fracture was witnessed in experiments. Using molecular dynamics simulations, we clarified that, as the lateral dimension of zinc oxide nanowires increases to a critical value, an unambiguous ductile-to-brittle transition occurs. The critical value increases with decreasing the strain rate. Factors including planar defects and surface contamination induce brittle fracture prior to the initiation of phase transformation. These findings are consistent with previous atomistic standpoints and experimental results.