Liu Qin, You Jing-Lin, Wang Yuan-Yuan, Wang Chen-Yang, Wang Jing, Liu Xiao-Wei
Shanghai Key Laboratory of Modern Metallurgy and Materials Processing, Shanghai University, Shanghai 200072, China.
Guang Pu Xue Yu Guang Pu Fen Xi. 2013 Oct;33(10):2705-10.
Comprehensive experimental as well as theoretical methods were applied to investigate the structure evolution of jadeite in the hot-melt process, especially on the variation of aluminium coordination number. In-situ high temperature Raman spectroscopic technique was used to record the characteristic Raman spectra of jadeite and its melt with the increasing temperature, consequently, density function theory and ab initio calculation methods were applied to analyze the related micro-structures and aluminium coordination number and simulate the Raman spectra. Results showed that aluminum in jadeite crystal is all six-fold and would transform into four-fold coordination at 1 293K while jadeite being melting. Aluminum is prominently in four-fold coordination in the melt, in which TO4 (T = Si, Al) connects to each other as the network of multiple rings. Five-fold coordinated aluminum emerges and it appears the trend of phase separation while the melt transformed into glass by the processing of fast cooling.
采用综合实验和理论方法研究翡翠在热熔过程中的结构演变,特别是铝配位数的变化。利用原位高温拉曼光谱技术记录翡翠及其熔体在升温过程中的特征拉曼光谱,进而应用密度泛函理论和从头计算方法分析相关微观结构和铝配位数,并模拟拉曼光谱。结果表明,翡翠晶体中的铝均为六配位,在1293K翡翠熔融时会转变为四配位。熔体中铝主要为四配位,其中TO4(T = Si,Al)以多环网络形式相互连接。快速冷却使熔体转变为玻璃时,出现了五配位铝且呈现相分离趋势。