高压物理学报2026，Vol.40Issue(1)：52-66,15.DOI:10.11858/gywlxb.20251122
消失的石英-柯石英路径:基于机器学习模拟的二氧化硅相变机理探究
The Disappearing Quartz-Coesite Path:the Phase Transition Mechanism of Silicon Dioxide from Machine Learning Simulations
摘要
Abstract
This study systematically investigates the structural phase transition mechanisms of silicon dioxide under high pressure by using the high-dimensional neural network potential model combined with the stochastic surface walking algorithm.First,a global potential energy surface of quartz,coesite,stishovite,and amorphous states was constructed,and the thermodynamic phase diagram reveals the thermodynamic stability advantage of stishovite in high-pressure regions.Further analysis demonstrated that the energy barrier for the quartz-to-stishovite transition path shows a significant decrease under high pressure,which exhibits strong kinetic feasibility;while for the coesite-to-stishovite pathway,it follows a single transition state mechanism and the energy barrier displays a slightly increase under high pressure.Regarding the amorphization transition,the low symmetry structure group plays a key role in the high-pressure amorphization of quartz based on sampling and identification,and the"short-range order-middle range-disorder-topological order"structure was unveiled as a defining characteristic of the amorphous state.Notably,we did not observe effective quartz-coesite transition path during the study and further confirmed that the advantage of kinetic dynamics in the amorphization transition inhibits this transformation pathway,revealing the origin of the absence of the quartz-coesite transition.This work systematically explores the mechanisms of crystalline and amorphous phase transitions in silicon dioxide under high pressure and provides theoretical foundations and methodological paradigms for high-pressure simulation studies of complex oxides.关键词
二氧化硅/石英/高压相变/压致非晶化/相变路径Key words
silicon dioxide/quartz/high pressure phase transition/pressure-induced amorphization/phase transition path分类
数理科学引用本文复制引用
DENG Pu,HOU Rui,ZHAO Yingliang,ZHU Shengcai..消失的石英-柯石英路径:基于机器学习模拟的二氧化硅相变机理探究[J].高压物理学报,2026,40(1):52-66,15.基金项目
国家自然科学基金(T2522041,22573121) （T2522041,22573121）
广东省自然科学基金(2025A1515012119) （2025A1515012119）
