Ab initio study of structural transition and pseudoelasticity in Cu nanowires
Journal
Surface Science
Journal Volume
641
Start Page
1
End Page
5
ISSN
00396028
Date Issued
2015
Author(s)
van Truong, Do
Abstract
In this study, ab initio density functional theory calculations are used to investigate the intrinsic mechanical responses of copper nanowires with an initial (100) axis and {110} side surfaces ((100)/{110} Cu NWs) under a large tensile strain. For the small cross sectional diameters below 1.38 nm, surface stresses alone may cause to transform from an initial face-centred-cubic (FCC) to a body-centred-tetragonal (BCT) structures. Under loading and unloading conditions, the structural transition from a BCT to a face-centred-tetragonal (FCT) structures reversibly occurs and is a key to explain the pseudoelastic behaviour of the (100)/{110} Cu NWs. The mechanical properties of the Cu NWs investigated depend not only on diameter size but also side surface.
Subjects
Density Function Calculations
Metal Nanowire
Pseudoelasticity
Size-dependent
Calculations
Density Functional Theory
Elasticity
Mechanical Properties
Nanowires
Probability Density Function
Tensile Strain
Unloading
Ab Initio Density Functional Theories (dft)
Cross Sectional Diameters
Density Function Calculations
Loading And Unloading
Metal Nanowire
Pseudoelasticity
Size Dependent
Structural Transitions
Loading
Publisher
Elsevier
Type
journal article