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Compression-induced phase transition of GaN bulk from Wurtzite phase to five-fold coordination hexagonal phase




作者: Yu Qian, Fulin Shang, Qiang Wan, and Yabin Yan
发表/完成日期: 2017-09-14
期刊名称: AIP Advances
期卷: 7(9)
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论文简介
The phase transformation of GaN bulk from theWurtzite phase (WZ) to the hexagonal
phase (HX) is studied by molecular dynamics simulation. The mechanical response
and atomic structural evolution of transition are analyzed in detail. In addition, the
loading rate effect on the phase transition is determined, that is, the phase transition
ratio declines with a decrease of the strain rate. The WZ GaN bulk completely
transforms into the HX phase in the case of compression at an ultrahigh strain rate.
However, at a relatively slower strain rate, the HX phase of GaN partly nucleates
and the untransformed regions are proved to be elastic deformed regions. Combined
with an energy analysis, two atomic movement modes are recognized as the inducements
for the phase transition and formation of elastic deformed regions. The first
mode, which is responsible for the formation of elastic deformed regions, is an atomic
sliding motion along the c f0001g planes. The second mode is a radial stretching
atomic motion. The radial stretching motion, which requires a lot of energy, induces
the WZ-HX phase transition. Moreover, the phase transition is affected drastically
by the rise of temperature. © 2017 Author(s). All article content, except where otherwise
noted, is licensed under a Creative Commons Attribution (CC BY) license
(http://creativecommons.org/licenses/by/4.0/). [http://dx.doi.org/10.1063/1.4989620]
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