青岛大学学报（自然科学版）2018，Vol.31Issue(2)：30-33,41,5.DOI:10.3969/j.issn.1006-1037.2018.05.06
高压下H2S结构相变的计算研究
Theoretical Study on Phase Transition of H2S under High Pressure
摘要
Abstract
The formation enthalpy of P-1,Cmca and C2/m structures at 140-160GPa is calculated by using different first-principle methods.It is found that the enthalpy of formation of these three structures is very close,and the average enthalpy difference of each atom is less than 2meV,which shows the same thermodynamic stability.It is suggested that the structure of H2 S may coexist in multiphase at this pressure.The transition barrier of P-1 structure to C2/m structure and C2/m structure to Cmca structure are further studied.The phase transition barrier of P-1 structure to C2/m structure is only 0.02meV,and the H3 proton can fluctuate freely during the two phase transition process.The quantum tunneling effect of protons may exist.The phase transition barrier of C2/m structure transits to Cmca structure is simulated by twisting H4S6 rectangular units and the value is about 250meV per H2S unit,which is relatively higher than that of P-1 structure to C2/m structure.关键词
H2S/结构相变/高压结构/DFT计算Key words
H2S/structural transition/high pressure structure/DFT calculation分类
数理科学引用本文复制引用
王世平,薛旭艳,吕文彩..高压下H2S结构相变的计算研究[J].青岛大学学报（自然科学版）,2018,31(2):30-33,41,5.基金项目
国家自然科学基金(批准号:21773132)资助. （批准号:21773132）
