Electric field gradients at (111)In/(111)Cd probe atoms on A-sites in 211-MAX phases.
作者： D Jürgens , M Uhrmacher , H-G Gehrke , M Nagl , U Vetter
DOI: 10.1088/0953-8984/23/50/505501
关键词: Electric field 、 Ab initio quantum chemistry methods 、 Quadrupole 、 Coupling constant 、 WIEN2k 、 Ion 、 MAX phases 、 Atomic physics 、 Chemistry 、 Stoichiometry
摘要: The method of perturbed angular correlation (PAC) was applied to selected MAX phases with 211 stoichiometry. Radioactive 111In ions were implanted in order measure the electric field gradients (EFG) key compounds Ti2InC and Zr2InC determine strength symmetry EFG at In-site. Further PAC studies In-free Ti2AlN, Nb2AlC, Nb2AsC Cr2GeC performed confirm that In probes occupy A-site as well. EFG, a quadrupole coupling constant νQ between 250 300 MHz these phases, is quite similar ones found νQ = 292(1) MHz νQ = 344(1) MHz, respectively. Different annealing behavior observed whereas all cases linear decrease increasing measuring temperatures found. experimental results are also excellent agreement those predicted by ab initio calculations using APW+lo implemented WIEN2k code. This study shows an exceptional manner 111In → 111Cd atoms suitable investigate local surrounding 211-MAX phases.
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