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Phonon optics, thermal expansion tensor, thermodynamic and chemical bonding properties of Al 4 SiC 4 and Al 4 Si 2 C 5 : a first-principles study

2016; Royal Society of Chemistry; Volume: 6; Issue: 49 Linguagem: Inglês

10.1039/c6ra05749g

2046-2069

Yefei Li, Bing Xiao, L. Sun, Yimin Gao, Yonghong Cheng,

MXene and MAX Phase Materials

The creation of stacking fault in Al 4 SiC 4 crystal structure due to a phonon mode (E 1 , 139.7 cm −1 , Raman active) at Γ -point with negative mode-Grüneisen constant (−0.28). (a) 3-D side-view; (b) 2-D side view.