拉曼光谱
拉曼散射
材料科学
订单(交换)
密度泛函理论
最大相位
分析化学(期刊)
结晶学
化学
物理
计算化学
冶金
光学
碳化物
财务
色谱法
经济
作者
Volker Presser,Michael Naguib,Laurent Chaput,Atsushi Togo,Gilles Hug,Michel W. Barsoum
摘要
Abstract Here, we report, for the first time, on the Raman spectra of Ti 2 AlN, Ti 2 AlC 0.5 N 0.5 , (Ti 0.5 V 0.5 ) 2 AlC, Ti 3 AlC 2 , and Ti 3 GeC 2 and compare the results with those of Ti 2 AlC and V 2 AlC reported previously. The first‐order mode peaks of the end members are narrower than those of their respective solid‐solution compounds. The Ti 3 AlC 2 and Ti 3 GeC 2 phases show, in addition to atomic displacements of the ‘M’ and ‘A’ atomic planes, modes that correspond with vibrations of the ‘X’ sublattice relative to itself. We also predict the Raman modes using density functional theory. The agreement between theory and experiment was found to be satisfactory. Copyright © 2011 John Wiley & Sons, Ltd.
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