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Surface Effects in the Pressure‐Induced Structural Transformation of a ZnO Nanorod
Author(s) -
Frenzel Johannes,
Seifert Gotthard,
Zahn Dirk
Publication year - 2009
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200900260
Subject(s) - nanorod , wurtzite crystal structure , nucleation , materials science , molecular dynamics , chemical physics , nanotechnology , deformation (meteorology) , phase (matter) , phase transition , zinc , composite material , condensed matter physics , chemistry , thermodynamics , computational chemistry , metallurgy , physics , organic chemistry
We report on molecular dynamics simulations of an atomistic zinc oxide nanorod model embedded in a pressure medium. The transformation of the nanorod from wurtzite to rocksalt structure is investigated using both “brute‐force” over‐pressurization and transition path sampling at a much lower pressure. The latter approach yields the underlying mechanisms at more realistic conditions and reveals the interplay of the morphogenesis of the rocksalt‐type structure domains with shape deformation of the overall nanorod. Surface effects are observed to not only influence dedicated nucleation sites but also impose control mechanisms to phase growth and to specific shape deformation.