Electric field gradients at Ta in Zr and Hf inter-metallic compounds |
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| Institution: | 1. Instituto de Fisica da Universidade de São Paulo, CP 66318, CEP 05315-970 São Paulo, SP, Brazil;2. H. Niewodniczanski Institute of Nuclear Physics, Radzikowskiego 152, 31-342 Cracow, Poland;3. Centro Brasileiro de Pesquisas Fisicas, R. Dr X. Sigaud, 150, CEP 22290-180 Rio de Janeiro, RJ, Brazil;4. Institut für Materialchemie, TU Wien, A-1060 Vienna, Austria;1. College of Materials Science and Engineering, Shenzhen Key Laboratory of Polymer Science and Technology, Guangdong Research Center for Interfacial Engineering of Functional Materials, Nanshan District Key Lab for Biopolymers and Safety Evaluation, Shenzhen University, Shenzhen 518060, PR China;2. Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province, College of Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, PR China;3. Key Laboratory of Advanced Materials (MOE), School of Materials Science and Engineering, Tsinghua University, Beijing 100084, PR China;4. College of Information and Electronic Engineering, Zhejiang University, Hangzhou, 310027, PR China;5. School of Physical Sciences, Swami Ramanand Teerth Marathwada University, Nanded 431606, India & Department of Chemistry, College of Science, Bld-5, King Saud University, Riyadh, Saudi Arabia;1. State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, PR China;2. Metallurgy and Materials Science Research Institute, Chulalongkorn University, Bangkok 10330, Thailand;3. Empa, Swiss Federal Laboratories for Materials Science and Technology, CH-8600 Dübendorf, Switzerland;1. Department of Materials Engineering, Ben Gurion University of the Negev, Beer Sheva, 84105, Israel;2. Unit of Nuclear Engineering, Ben Gurion University of the Negev, Beer Sheva, 84105, Israel;1. Research Institute of Electronics, Shizuoka University, 3-5-1 Johoku, Naka-ku, Hamamatsu 432-8011, Japan;2. Graduate School of Engineering, Shizuoka University, 3-5-1 Johoku, Naka-ku, Hamamatsu 432-8561, Japan |
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| Abstract: | Here we calculate the electric field gradient (EFG) at the nucleus of the substitutional Ta impurity site in Zr2T and Hf2T (T=Cu, Ag, Au, and Pd) C11b inter-metallic compounds. We use the ab initio FP-LAPW method as embodied in the Wien97 code in a super-cell approach and include lattice relaxations around the impurity. Our results are compared with EFG values inferred from measurements of the quadrupole coupling constants at the 111Ta probe in these compounds performed with the time differential perturbed angular correlation (TDPAC) technique. We also performed EFG calculations for the pure inter-metallic compounds. Through the comparison of theoretical and experimental EFGs in these cases, we elucidate the role played by the Ta probe in the TDPAC measurements of Hf and Zr compounds. Our results show that, although the EFGs at the Hf site are very similar to the EFGs at the Ta impurity, there is no direct correlation between the Zr and Ta EFGs. |
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