CAJ | 학술논문

基于晶体相变压力和结合能的关系,提出了一种简单的热力学模型计算尺寸依赖的纳米晶体压致相变压力.根据该模型研究了GaAs纳米晶体压致相变的尺寸效应,结果表明GaAs纳米晶体稳定性的下降导致其相变压力随尺度的减小而降低.当尺寸进一步减小时,纳米晶体的相变压力随着尺寸减小急剧降低,显示了强烈的尺寸效应.该模型计算结果与分子动力学模拟结果显示了较好的一致性.
기우정체상변압력화결합능적관계,제출료일충간단적열역학모형계산척촌의뢰적납미정체압치상변압력.근거해모형연구료GaAs납미정체압치상변적척촌효응,결과표명GaAs납미정체은정성적하강도치기상변압력수척도적감소이강저.당척촌진일보감소시,납미정체적상변압력수착척촌감소급극강저,현시료강렬적척촌효응.해모형계산결과여분자동역학모의결과현시료교호적일치성.
Based on the intrinsic relationship between phase transition pressure and cohe- sive energy, a simple quantitative thermodynamic model is proposed to describe the size- dependence of phase transition pressure in nanocrystals. In terms of this model, the size effect of pressure-induced phase transition in GaAs nanocrystals is investigated. It is re- vealed that the stability of nanostructures drops leads to phase transition pressure reduces with size decreasing. As the size further decreases, the phase transition pressure decreases sharply and exhibits stronger size effect. The predicted results are consistent with MD simu- lations for GaAs nanocrystals reasonably.