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Theoretical Prediction and Synthesis of (Cr2/3Zr1/3)2AlC i-MAX Phase
Inorganic Chemistry ( IF 4.6 ) Pub Date : 2018-05-11 00:00:00 , DOI: 10.1021/acs.inorgchem.8b00021
Liugang Chen 1 , Martin Dahlqvist 2 , Thomas Lapauw 1, 3 , Bensu Tunca 1, 3 , Fei Wang 1 , Jun Lu 2 , Rahele Meshkian 2 , Konstantina Lambrinou 3 , Bart Blanpain 1 , Jozef Vleugels 1 , Johanna Rosen 2
Affiliation  

Guided by predictive theory, a new compound with chemical composition (Cr2/3Zr1/3)2AlC was synthesized by hot pressing of Cr, ZrH2, Al, and C mixtures at 1300 °C. The crystal structure is monoclinic of space group C2/c and displays in-plane chemical order in the metal layers, a so-called i-MAX phase. Quantitative chemical composition analyses confirmed that the primary phase had a (Cr2/3Zr1/3)2AlC stoichiometry, with secondary Cr2AlC, AlZrC2, and ZrC phases and a small amount of Al–Cr intermetallics. A theoretical evaluation of the (Cr2/3Zr1/3)2AlC magnetic structure was performed, indicating an antiferromagnetic ground state. Also (Cr2/3Hf1/3)2AlC, of the same structure, was predicted to be stable.

中文翻译:

(Cr 2/3 Zr 1/32 AlC i -MAX相的理论预测与合成

在预测理论的指导下,通过在1300°C下热压Cr,ZrH 2,Al和C混合物,合成了一种化学成分为(Cr 2/3 Zr 1/32 AlC的新化合物。晶体结构是空间群C 2 / c的单斜晶,并在金属层中显示面内化学顺序,即所谓的i -MAX相。定量化学成分分析证实,第一相的化学计量为(Cr 2/3 Zr 1/32 AlC,第二相Cr 2 AlC,AlZrC 2,ZrC相和少量的Al-Cr金属间化合物。对(Cr 2/3 Zr 1/32 AlC磁性结构进行了理论评估,表明其反铁磁性基态。同样,具有相同结构的(Cr 2/3 Hf 1/32 AlC也被认为是稳定的。
更新日期:2018-05-11
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