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等电子体B、N单壁碳纳米管的比较研究
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作者 赵华 田春华 +2 位作者 王素娜 孙得志 张翀 《聊城大学学报(自然科学版)》 2012年第4期44-49,共6页
采用AM1方法,本文系统地研究了扶手椅型单壁碳纳米管(C-NTs),BN杂化碳纳米管(BC2N-NTs)和全BN纳米管(BN-NTs)的结构,热力学稳定性,电离势(IP),电子亲和势(EA),最低非占据轨道(LUMO)和最高占据轨道(HOMO)的能级差(Eg)及张力等性质.计算... 采用AM1方法,本文系统地研究了扶手椅型单壁碳纳米管(C-NTs),BN杂化碳纳米管(BC2N-NTs)和全BN纳米管(BN-NTs)的结构,热力学稳定性,电离势(IP),电子亲和势(EA),最低非占据轨道(LUMO)和最高占据轨道(HOMO)的能级差(Eg)及张力等性质.计算结果表明:当n值一定时,(n,n)C-NTs(n=3,4,5,6)的直径最大,BN-NTs的直径最小;(n,n)C-NTs和BC2N-NTs的Eg(HOMO-LUMO)和n的数值有关系;而(n,n)BN-NTs的Eg(HO-MO-LUMO)和n值关系不大.POAV分析表明了,不同的杂化原子对组成纳米管原子的杂化方式和纳米管的张力有不同的贡献. 展开更多
关键词 碳纳米管 BN纳米管 能级差 杂化张力
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Influence of GdCl_3 addition on purifying effectiveness and properties of Mg-10Gd-3Y-0.5Zr alloy 被引量:1
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作者 吴国华 王玮 +2 位作者 孙明 王渠东 丁文江 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2010年第7期1177-1183,共7页
In order to improve the purifying efficiency of RJ6 flux,5%(mass fraction) GdCl3 was introduced into the flux for refining Mg-10Gd-3Y-0.5Zr(GW103K) alloy.The results show that the RJ6 flux containing 5%GdCl3 exhibits ... In order to improve the purifying efficiency of RJ6 flux,5%(mass fraction) GdCl3 was introduced into the flux for refining Mg-10Gd-3Y-0.5Zr(GW103K) alloy.The results show that the RJ6 flux containing 5%GdCl3 exhibits better adsorption ability to nonmetallic inclusions than the one without GdCl3.Moreover,the mechanical,corrosion properties and fluidity of the alloy refined with RJ6 flux and RJ6 flux containing 5%GdCl3 were investigated,respectively.It is found that these properties are improved to a certain degree due to the removal of nonmetallic inclusions in the alloy.Thermodynamic analysis and surface tension experiments indicate that the main reason can be ascribed to the decrease of the surface tension of the flux with 5%GdCl3,which promotes the combination of flux and nonmetallic inclusions. 展开更多
关键词 magnesium alloy rare earth element nonmetallic inclusions REFINING CORROSION fluidity magnesium alloy rare earth element nonmetallic inclusions REFINING CORROSION FLUIDITY
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