【摘 要】
：
Interface structure of TaN/ReB2 multilayers was investigated using first-principles based on density functional theory (DFT). Twelve different interface configurations of TaN(100)/ReB2(001) were chose
【机 构】
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Energy & Materials Engineering Centre,College of Physics and Materials Science, Tianjin Normal Unive
【出 处】
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第十一届全国表面工程大会暨第八届全国青年表面工程学术会议
论文部分内容阅读
Interface structure of TaN/ReB2 multilayers was investigated using first-principles based on density functional theory (DFT). Twelve different interface configurations of TaN(100)/ReB2(001) were chosen to calculate the interface energy, taking into account both N- and Ta-terminations. The interfacial electronic properties including charge density distribution, states of density (DOS) and mulliken population were simulated to determine the nature of interface bonding. The results showed that B-N interface had the strongest bonding combined covalent bonding. The B-N interfaces and B-N-top configuration were the most stable interface and configuration. Meanwhile, atomic population and n mber of electrons of interface were calculated to predict the mechanical properties of monolithic TaN and ReB2 coatings and TaN/ReB2 multilayers.
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