Size and temperature dependent stability and phase transformation in single-crystal zirconium nanowire
作者： Vijay Kumar Sutrakar , D. Roy Mahapatra
DOI: 10.1007/S11051-011-0519-4
关键词: Single crystal 、 Phase (matter) 、 Zirconium 、 Crystallography 、 Kinetic energy 、 Metastability 、 Materials science 、 Molecular dynamics 、 Transformation (function) 、 Nanowire 、 Thermodynamics
摘要: A novel size dependent FCC (face-centered-cubic) → HCP (hexagonally-closed-pack) phase transformation and stability of an initial zirconium nanowire are studied. nanowires with cross-sectional dimensions 20 A, in which surface stresses not enough to drive the transformation, show meta-stability. In such a case, external kinetic energy form thermal heating is required overcome barrier achieve transformation. The FCC-HCP transition pathway also studied using Nudged Elastic Band (NEB) method, further confirm stability/metastability Zr nanowires. We critical temperature, for complete metastable-FCC nanowire.
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