Atomic structure of low-index and (11n) surfaces in ordered Cu3Au |
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| Institution: | 1. UGC-DAE Consortium for Scientific Research, Khandwa Road, Indore 452001, Madhya Pradesh, India;2. Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400094, Maharashtra, India;3. Theory and Simulations Laboratory, Raja Ramanna Centre for Advanced Technology, Indore 452013, Madhya Pradesh, India;4. Department of Physics, Indian Institute of Space Science and Technology, Thiruvananthapuram 695547, Kerala, India;1. Laboratory of Computational Physics, Faculty of Applied Science, Ho Chi Minh City University of Technology (HCMUT), Ho Chi Minh City, 268 Ly ThuongKiet Street, District 10, Ho Chi Minh City, Viet Nam;2. Vietnam National University Ho Chi Minh City, LinhTrung Ward, Thu Duc District, Ho Chi Minh City, Viet Nam;3. Hierarchical Green-Energy Materials (Hi-GEM) Research Center, National Cheng Kung University (NCKU), Tainan, Taiwan;1. College of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063, PR China;2. College of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059, PR China;1. School of Material Science and Innovation, Faculty of Science, Mahidol University, Rama VI Road, Bangkok, Thailand;2. Department of Physics, Faculty of Science, Mahidol University, Rama VI Road, Bangkok, Thailand |
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| Abstract: | By computing the surface energy at T = 0 K, we test the relative stability of various among possible atomic configurations of low-index and (11n) surfaces in the L12 compound Cu3Au. The computations rely on two n-body phenomenological potentials and are performed using a classical energy minimization scheme. The energy of (100) and (110) surfaces is at a minimum for a mixed composition terminal layer, in agreement with available experimental results and previous calculations. For (113) and (115) surfaces the minimum energy is obtained when all (100) terraces are mixed. In this case, the height and width of steps and terraces are twice as large as those of a standard surface configuration. |
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