【摘 要】
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NaCl is a typically ionic compound.The high-pressure behaviour of NaCl has been extensively studied at pressures experimentally [1-3] and by ab initio simul
【机 构】
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Department of Applied Physics, China Agricultural University, Beijing 100080, China
【出 处】
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第十三届国际凝聚态理论与计算材料学会议(The 13th International Conference on Con
论文部分内容阅读
NaCl is a typically ionic compound.The high-pressure behaviour of NaCl has been extensively studied at pressures experimentally [1-3] and by ab initio simulations [4-6]: there are two crystal structures for NaCl: the rocksalt structure (B1-type) and CsCl (B2-type) structure [3, 5], which are both insulators, and metallization occurs at 584 GPa [6].According to the traditional octet rule of chemistry, NaCl is the only possible compound between Na and Cl, but our work broke out this conventional knowledge.We explored the stable compounds between Na and Cl at high pressure till 300GPa by the first principle method.5 new compounds, NaCl3, NaCl7, Na3Cl, Na2Cl and Na3Cl2 were found to be thermodynamically stable at high pressure [7].By laser-heating diamond anvil cell, we synthesized the Na3Cl and NaCl3, and verified our prediction.This study opens a door to the revision of traditional chemical concepts, and the discoveries of these new high-pressure materials may change our understanding of planetary interiors and lead to technological innovations.
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