蒋淑英,李世春

• 1:中国石油大学(华东)机电工程学院

摘要(Abstract)：

基于固体与分子经验电子理论(EET)和键距差方法(BLD),计算了5种La-Al化合物的价电子结构和化学键键能,从价电子结构层次探讨了5种La-Al化合物对稀土铝合金强度、塑性和高温稳定性的影响。结果表明,LaAl4对铝合金的室温强度、高温稳定性和高温强度都有显著的贡献,同时对铝合金的塑、韧性影响最小;LaAl3的增强作用不大;La3Al脆性大,稳定性差。因此,在稀土铝合金的制备中,应促进LaAl4相的生成,避免La3Al和LaAl3的出现。

关键词(KeyWords)： 稀土铝合金;La-Al化合物;价电子结构;性能

Abstract:

Keywords:

基金项目(Foundation): 山东省自然科学基金(ZR2011EL023);; 中国石油大学(华东)自主创新基金(12CX04057A)

作者(Author): 蒋淑英,李世春

DOI: 10.13289/j.issn.1009-6264.2013.07.020

参考文献(References)：

• [1]潘复生,丁培道.铝合金中的稀土化合物[J].轻合金加工技术,1994,22(6):38-43.PAN Fu-sheng,DING Pei-dao.Rare-earth compounds in the aluminum alloy[J].Light Alloy Fabrication Technology,1994,22(6):38-43.
• [2]余瑞璜.固体与分子经验电子理论[J].科学通报,1978,23(4):217-224.YU Rui-huang.Empirical electron theory in solids and molecules[J].Chinese Science Bulletin,1978,23(4):217-224.
• [3]SUN Kang-ning,ZHANG Jing-de,YIN Yan-sheng.Effect of alloying elements on valence electronic structure(VES)of Fe3A1 intermetalliccompounds[J].Chinese Science Bulletin,1998,43(2):169-170.
• [4]李武会,任凤章,马战红,等.电子理论在材料科学中的应用[J].中国有色金属学报,2008,18(3):494-504.LI Wu-hui,REN Feng-zhang,MA Zhan-hong,et al.Application of electron theories in materials science[J].The Chinese Journal of NonferrousMetals,2008,18(3):494-504.
• [5]杨瑞成,赵丽美,王彬,等.铝在合金钢中作用机理的价电子理论分析[J].材料热处理学报,2009,30(4):185-188.YANG Rui-cheng,ZHAO Li-mei,WANG Bin,et al.Valence electron theory analysis of action mechanism of aluminium in alloy steels[J].Transactions of Materials and Heat Treatment,2009,30(4):185-188.
• [6]冯培忠,刘伟生,王晓虹,等.Mg微合金化对MoSi2价电子结构及性能的影响[J].材料热处理学报,2011,32(9):157-161.FENG Pei-zhong,LIU Wei-sheng,WANG Xiao-hong,et al.Effects of magnesium-microalloying on the valence electronic structure and properties ofmolybdenum disilicide[J].Transactions of Materials and Heat Treatment,2011,32(9):157-161.
• [7]YE Yi-cong,HE Liang-ju,LI Pei-jie.Differences of grain refining effect of Sc and Ti additions in aluminum by empirical electron theory analysis[J].Transactions of Nonferrous Metals Society of China,2010,20(3):465-470.
• [8]LI Jin-ping,MENG Song-he,HAN Jie-cai,et al.Valence electronic structure and properties of the ZrO2[J].Science in China Series E:TechnologicalSciences,2008,51(11):1858-1866.
• [9]LUO Xiao-guang,LI Jin-ping,HU Ping,et al.Valence electronic structure and bonding features of RuB2 and OsB2:The empirical electron theorycalculations[J].Science in China Series E:Technological Sciences,2010,53(7):1877-1885.
• [10]ZHANG Lei,LI Shi-chun.Valence electronic structure and hydrogen storage properties analysis of Mg2Ni[J].Rare Metals,2011,30(1):71-76.
• [11]LI Jin-ping,WANG Yan,LIU Qing,et al.Effect of the La addition content on valence electronic structure and properties of ZrB2 ceramics[J].Frontiers of Materials Science in China,2010,4(3):262-265.
• [12]LI Pie-jie,YE Yi-cong,HE Liang-ju.Valence electronic structure analysis of refining mechanism of Sc and Ti additions on aluminum[J].ChineseScience Bulletin,2009,54(5):836-841.
• [13]LI Zhi-lin,LI Zhi-feng,HUANG Qin.Relationship between the orientation of texture and heteroepitaxy of diamond and related materials films onsilicon single crystal and the valence electronic structure of the interface[J].Science in China Series E:Technological Sciences,2007,50(5):664-673.
• [14]张瑞林.固体与分子经验电子理论[M].吉林:吉林科学技术出版社,1993:83-277.
• [15]徐万东,张瑞林,余瑞璜.过渡金属化合物晶体结合能计算[J].中国科学A,1988,18(3):323-330.XU Wan-dong,ZHANG Rui-lin,YU Rui-huang.Calculation cohesive energy of transition metal compounds[J].Science in China A,1988,18(3):323-330.
• [16]蒋淑英,李世春.Ni-Al系金属间化合物价电子结构计算及界面反应预测[J].稀有金属材料与工程,2011,40(8):1355-1360.JIANG Shu-ying,LI Shi-chun.Valence electron structure calculation and interface reaction prediction of phases in Ni-Al System[J].Rare MetalMaterials and Engineering,2011,40(8):1355-1360.
• [17]蒋淑英,李世春.Fe-Ti系金属间化合物价电子结构与性能分析[J].稀有金属材料与工程,2011,40(1):36-39.JIANG Shu-ying,LI Shi-chun.Analysis on valence electron structures and properties of intermetallic compounds in Ti-Fe system[J].Rare MetalMaterials and Engineering,2011,40(1):36-39.
• [18]ZHI Wen,LI wen,Gupta H.Influence of interstitial impurities on the valence electron structures and phase transformation behavior in intermadiate Ti-A1 alloys[J].Journal of Materials Science,2007,42(19):8139-8143.

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