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A theoretical study of thermal vacancy formation enthalpy of disordered FePt doped by Cu, Zn and Ag
Luo, H. B.; Du, J.; Yan, A. R.; Liu, J. P.
2018
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
Volume144Pages:120-125
AbstractA fast ordering transition of FePt from an A1 phase to an L1(0) phase is crucial for its promising applications as thin films or nanoparticles. Doping has been taken as an effective approach to achieve this goal. However, the mechanism is still unclear and even different experiments show conflict results. Since the ordering process strongly relies on the atomic migration dominated by the vacancy mechanism, we calculate the vacancy formation enthalpies of A1-FePt doped by Cu, Zn and Ag, respectively, using first-principles method. The results show that doping Cu or Ag significantly reduces the vacancy formation enthalpy of FePt at the same temperature, whereas doping Zn does not make much difference. Hence, doping Cu or Ag may effectively increase the vacancy concentration and favor an accelerated ordering transition. The generation of vacancies depends energetically on the local atomic environments in the alloy, which has been discussed in detail with the atomic bond stability. (C) 2017 Elsevier B.V. All rights reserved.
KeywordThin-films Alloy Nanoparticles
Subject AreaChemistry ; Energy & Fuels ; Engineering
Language英语
Document Type期刊论文
Identifierhttp://ir.nimte.ac.cn/handle/174433/16787
Collection2018专题
Recommended Citation
GB/T 7714
Luo, H. B.,Du, J.,Yan, A. R.,et al. A theoretical study of thermal vacancy formation enthalpy of disordered FePt doped by Cu, Zn and Ag[J]. COMPUTATIONAL MATERIALS SCIENCE,2018,144:120-125.
APA Luo, H. B.,Du, J.,Yan, A. R.,&Liu, J. P..(2018).A theoretical study of thermal vacancy formation enthalpy of disordered FePt doped by Cu, Zn and Ag.COMPUTATIONAL MATERIALS SCIENCE,144,120-125.
MLA Luo, H. B.,et al."A theoretical study of thermal vacancy formation enthalpy of disordered FePt doped by Cu, Zn and Ag".COMPUTATIONAL MATERIALS SCIENCE 144(2018):120-125.
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