Strain induced phase transitions and hysteresis in aluminium nitride: a density functional theory study.

IF 2.3 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER
O Namir, J Chen, I Belabbas
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引用次数: 0

Abstract

Computer atomistic simulations based on density functional theory were carried out to investigate strain induced phase transitions in aluminium nitride (AlN). The wurtzite to graphitic and graphitic to wurtzite transformations were investigated at the atomic level and their physical origins were identified. Both phase transitions were found to be of the first order. The wurtzite to graphitic phase transition takes place in the tensile regime at a strain value of +7%. The driving force for this transformation was identified to be an elastic instability induced by tensile strain. A hysteresis was demonstrated where the graphitic structure is separated from the wurtzite by a kinetic energy barrier. The origin of the observed hysteresis is due to the asymmetry of bond formation and bond breaking associated with the wurtzite to graphitic and graphitic to wurtzite transitions, respectively. A dynamic instability taking place at +3%, along the graphitic path, prevents the hysteresis to fully occur. The possible occurrence of the hysteresis has then to be taken into account when growing the graphitic phase by heteroepitaxy. Otherwise, maintaining the graphitic structure at low strain, through the hysteresis, offers new possibilities in the development of novel future applications.

氮化铝中的应变诱导相变和滞后:密度泛函理论研究。
基于密度泛函理论的计算机原子模拟研究了氮化铝(AlN)中的应变诱导相变。在原子水平上研究了渥兹体到石墨化和石墨化到渥兹体的转变,并确定了它们的物理来源。发现这两种相变都是一阶相变。乌兹石到石墨的相变发生在应变值为 +7% 的拉伸状态下。这种转变的驱动力被确定为拉伸应变诱发的弹性不稳定性。在石墨结构与乌兹特结构之间存在动能屏障的地方,出现了滞后现象。所观察到的滞后现象的起因是与乌兹石向石墨化和石墨化向乌兹石转变相关的键形成和键断裂的不对称性。在+3%处,沿着石墨化路径发生的动态不稳定性阻止了滞后的完全发生。因此,在通过异质外延生长石墨相时,必须考虑到可能出现的滞后现象。否则,通过滞后在低应变时保持石墨结构,将为未来新型应用的开发提供新的可能性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Journal of Physics: Condensed Matter
Journal of Physics: Condensed Matter 物理-物理:凝聚态物理
CiteScore
5.30
自引率
7.40%
发文量
1288
审稿时长
2.1 months
期刊介绍: Journal of Physics: Condensed Matter covers the whole of condensed matter physics including soft condensed matter and nanostructures. Papers may report experimental, theoretical and simulation studies. Note that papers must contain fundamental condensed matter science: papers reporting methods of materials preparation or properties of materials without novel condensed matter content will not be accepted.
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