【作者】 丁雅妮； 尤静林； 王敏； 王建； 曹培明； 徐琰东；

【Author】 DING Ya-ni;YOU Jing-lin;WANG Min;WANG Jian;CAO Pei-ming;XU Yan-dong;State Key Laboratory of Advanced Special Steel & Shanghai Key Laboratory of Advanced Ferrometallurgy & School of Materials Science and Engineering,Shanghai University;

【机构】 省部共建高品质特殊钢冶金与制备国家重点实验室上海市钢铁冶金新技术开发应用重点实验室上海大学材料科学与工程学院；

【摘要】 利用原位高温拉曼光谱技术并结合理论计算对Na₂MoO₄·2H₂O（NMHO）晶体的脱水、相变以及熔融过程中的振动特性以及微结构变化进行了系统研究。结果显示在373 K,正交NMHO晶体脱水形成对称性更高的立方α-Na₂MoO₄（NMO）;随着温度升高,α-NMO经历了如下相变:α→β→γ→δ;对已知晶型的NMHO、α-、γ-NMO晶体及熔体拉曼光谱分别进行了密度泛函理论和量子化学从头计算模拟并根据计算结果对振动模式进行了归属。更多还原

【Abstract】 In this paper,in-situ high temperature Raman spectroscopy together with theoretical calculation method was used to systematically study the dehydration,phase transition,vibrational characteristics and microstructure of Na₂ MoO₄·2 H₂ O（NMHO） crystal and its melt.The results showed that at 373 K,the orthogonal NMHO crystal dehydrated to form cubic α-Na₂ MoO₄（NMO） with higher symmetry;with increasing temperature,α-NMO undergoes the following phase transitions:α→β→γ→δ;The Raman spectra of the known crystal forms of NMHO,α-,γ-NMO crystals and melt were analyzed by density functional theory（DFT） and ab initio quantum chemistry calculations,respectively.The vibration modes were assigned based on the calculated results.更多还原