3103铝基PS版析出相的第一性原理研究
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摘要
采用基于密度函数理论(DFT)的全势线性缀加平面波(FPLAPW)的方法,结合JMat Pro软件,研究了3103铝合金PS版凝固过程中的析出相与基体间费米能级差异及其弹性性质等。结果表明:在3103铝基PS版中除α-Al之外,存在的析出相主要有α-Al(Fe,Si)、Al_6Mn、Al_(18)Cr_2Mg_3、Mg_2Si、Al_3Ti,Al_3Zr、Al_2Cu以及Mg Zn_2相;其中Mg_2Si电极电位与Al基体相差最大,最易与基体形成微腐蚀电池,使PS版的耐腐蚀性下降。通过计算各个相的形成热及结合能,表明除α-Al(Fe,Si)相之外,各个相的形成均为放热过程且Al_3Ti、Al_3Zr相结合能最大,结构最稳定。
The full potential linearized augmented plane wave(FPLAPW)method based on density function theory(DFT)combined with JMat Pro software was used to calculate the difference of the fermi energy between precipitated phases and matrix and elastic constant in the solidification process of 3103Al alloy PS plate.The results show that besidesα-Al,other phases,namely Al_3Ti,Al_3Zr,Al_6Mn,α-Al(Fe,Si),Mg_2Si,Al_(18)Cr_2Mg_3,Al_2Cu and Mg Zn_2may present in 3103Al matrix PS plate.And among them,Mg_2Si has the largest electrode potential difference withα-Al matrix,which are prone to form micro-corrosion battery with matrix,thus,the corrosion resistance of the PS plate decreases.By the calculation of formation heat and binding energy of each phase,it can be found that besidesα-Al(Fe,Si),the formation of each phase is exothermic process and the binding energy of Al_3Ti and Al_3Zr phase is the largest,and the structure is stable.
The full potential linearized augmented plane wave(FPLAPW)method based on density function theory(DFT)combined with JMat Pro software was used to calculate the difference of the fermi energy between precipitated phases and matrix and elastic constant in the solidification process of 3103Al alloy PS plate.The results show that besidesα-Al,other phases,namely Al_3Ti,Al_3Zr,Al_6Mn,α-Al(Fe,Si),Mg_2Si,Al_(18)Cr_2Mg_3,Al_2Cu and Mg Zn_2may present in 3103Al matrix PS plate.And among them,Mg_2Si has the largest electrode potential difference withα-Al matrix,which are prone to form micro-corrosion battery with matrix,thus,the corrosion resistance of the PS plate decreases.By the calculation of formation heat and binding energy of each phase,it can be found that besidesα-Al(Fe,Si),the formation of each phase is exothermic process and the binding energy of Al_3Ti and Al_3Zr phase is the largest,and the structure is stable.
引文
[1]李红英,王长建,丁常伟,等.热处理对铝板基PS版电解腐蚀性能的影响[J].金属热处理,2007,32(2):78-83.
[2]王世勤.我国PS版的现状[J].影像技术,2007,7(1):47-53.
[3]姚群,王世勤,王怀功.PS版对铝板基的质量要求[J].轻合金加工技术,2006,34(9):30-33.
[4]卜柏林,陈小青.铝合金PS版的生产工艺及发展趋势[J].铝加工,1994(6):30-35.
[5]徐敏,张新明,唐建国,等.1050 PS版铝板基中间退火工艺对其电化学腐蚀性能的影响[C]//2009中国材料研讨会.2009.
[6]李红英,曾再德,王长建.冷轧变形量对PS版电解腐蚀性能的影响[J].腐蚀与防护,2007,28(8):383-386.
[7]李红英,王法云,曾再得,等.1050铝基PS版的热处理工艺[J].材料科学与工程学报,2008,26(3):416-421.
[8]李春红,曾苏民,王水兵,等.1052H19PS版铝板基制备工艺研究[J].西南大学学报(自然科学版),2008,30(3):152-157.
[9]李红英,王长建,曾再得.微量元素对1050铝基PS版电蚀性能的影响[J].腐蚀与防护,2007,28(4):194-197.
[10]李广钦,左秀荣,宋天福,等.变形铝锰系合金的应用现状及发展动态[J].热加工工艺,2006,35(5):63-67.
[11]李翔.PS版用1050、1052板基对比测试分析[J].铝加工,2002,25(6):25-27.
[12]李春红,曾苏民,程南璞,等.1052 PS版铝板基的晶粒细化机制[J].轻合金加工技术,2008,36(12):19-22.
[13]Krc姚mar M,Fu C L.First-principles study of point-defect structures in C 15,Zr Co2,and Zr Cr2,and B2,Zr Co[J].Physical Review B,2003,68(13):399-404.
[14]Lee N T S,Tan V B C,Lim K M.First-principles calculations of structural and mechanical properties of Cu6Sn5[J].Applied Physics Letters,2006,88(3):31913-31916.
[15]Yao Q,Xing H,Sun J.Structural stability and elastic property of the L12 ordered Co3(Al,W)precipitate[J].Applied Physics Letters,2006,89(89):6-9
[16]Chen L,Peng P,Li G,et al.First-principle calculation of point defective structures of B2-Ru Al intermetallic compound[J].Rare Metal Materials&Engineering,2006,35(3):623-639.
[17]Fu C L,Wang X,Ye Y Y,et al.Phase stability,bonding mechanism,and elastic constants of Mo5Si3,by first-principles calculation[J].Intermetallics,1999,7(2):179-184.
[18]Sahu B R.Electronic structure and bonding of ultralight Li Mg[J].Materials Science&Engineering B,1997,49(1):74-78.
[19]黄元春,肖政兵,张欢欢,等.平衡相对Al-7.8Zn-1.6Mg-1.8Cu-0.12Zr铝合金性能影响:第一性原理研究[J].航空材料学报,2014,34(3):28-34.
[20]傅利,赵宇宏,杨晓敏,等.Mg-Al-Si-Ca合金系金属间化合物的电子结构和力学性能的第一性原理计算[J].稀有金属材料与工程,2014(11):2733-2738.
[21]李昱材,张国英,魏丹,等.金属电极电位与费米能级的对应关系[J].沈阳师范大学学报(自然科学版),2007,25(1):25-28.
[22]王娜,唐壁玉.L12型铝合金的结构、弹性和电子性质的第一性原理研究[J].物理学报,2009,58(s1):230-234.
[23]张国英,张辉,方戈亮,等.Al-Zn-Mg-Cu系铝合金中不同区域电子结构及应力腐蚀机理分析[J].金属学报,2009,45(6):687-691.
[24]李春红,曾苏民.1050与1052铝合金PS版基的性能比较[J].轻合金加工技术,2010,38(8):27-30.
[25]蒋小珊,张海燕.PS版耐印力的分析[J].今日印刷,2003(12):66-67.
[26]Arlkan N,Charifi Z,Baaziz H,et al.Electronic structure,phase stability,and vibrational properties of Ir-based inter metallic compound Ir X(X=Al,Sc,and Ga)[J].Journal of Physics&chemistry of Solids,2015,77:126-132.
[2]王世勤.我国PS版的现状[J].影像技术,2007,7(1):47-53.
[3]姚群,王世勤,王怀功.PS版对铝板基的质量要求[J].轻合金加工技术,2006,34(9):30-33.
[4]卜柏林,陈小青.铝合金PS版的生产工艺及发展趋势[J].铝加工,1994(6):30-35.
[5]徐敏,张新明,唐建国,等.1050 PS版铝板基中间退火工艺对其电化学腐蚀性能的影响[C]//2009中国材料研讨会.2009.
[6]李红英,曾再德,王长建.冷轧变形量对PS版电解腐蚀性能的影响[J].腐蚀与防护,2007,28(8):383-386.
[7]李红英,王法云,曾再得,等.1050铝基PS版的热处理工艺[J].材料科学与工程学报,2008,26(3):416-421.
[8]李春红,曾苏民,王水兵,等.1052H19PS版铝板基制备工艺研究[J].西南大学学报(自然科学版),2008,30(3):152-157.
[9]李红英,王长建,曾再得.微量元素对1050铝基PS版电蚀性能的影响[J].腐蚀与防护,2007,28(4):194-197.
[10]李广钦,左秀荣,宋天福,等.变形铝锰系合金的应用现状及发展动态[J].热加工工艺,2006,35(5):63-67.
[11]李翔.PS版用1050、1052板基对比测试分析[J].铝加工,2002,25(6):25-27.
[12]李春红,曾苏民,程南璞,等.1052 PS版铝板基的晶粒细化机制[J].轻合金加工技术,2008,36(12):19-22.
[13]Krc姚mar M,Fu C L.First-principles study of point-defect structures in C 15,Zr Co2,and Zr Cr2,and B2,Zr Co[J].Physical Review B,2003,68(13):399-404.
[14]Lee N T S,Tan V B C,Lim K M.First-principles calculations of structural and mechanical properties of Cu6Sn5[J].Applied Physics Letters,2006,88(3):31913-31916.
[15]Yao Q,Xing H,Sun J.Structural stability and elastic property of the L12 ordered Co3(Al,W)precipitate[J].Applied Physics Letters,2006,89(89):6-9
[16]Chen L,Peng P,Li G,et al.First-principle calculation of point defective structures of B2-Ru Al intermetallic compound[J].Rare Metal Materials&Engineering,2006,35(3):623-639.
[17]Fu C L,Wang X,Ye Y Y,et al.Phase stability,bonding mechanism,and elastic constants of Mo5Si3,by first-principles calculation[J].Intermetallics,1999,7(2):179-184.
[18]Sahu B R.Electronic structure and bonding of ultralight Li Mg[J].Materials Science&Engineering B,1997,49(1):74-78.
[19]黄元春,肖政兵,张欢欢,等.平衡相对Al-7.8Zn-1.6Mg-1.8Cu-0.12Zr铝合金性能影响:第一性原理研究[J].航空材料学报,2014,34(3):28-34.
[20]傅利,赵宇宏,杨晓敏,等.Mg-Al-Si-Ca合金系金属间化合物的电子结构和力学性能的第一性原理计算[J].稀有金属材料与工程,2014(11):2733-2738.
[21]李昱材,张国英,魏丹,等.金属电极电位与费米能级的对应关系[J].沈阳师范大学学报(自然科学版),2007,25(1):25-28.
[22]王娜,唐壁玉.L12型铝合金的结构、弹性和电子性质的第一性原理研究[J].物理学报,2009,58(s1):230-234.
[23]张国英,张辉,方戈亮,等.Al-Zn-Mg-Cu系铝合金中不同区域电子结构及应力腐蚀机理分析[J].金属学报,2009,45(6):687-691.
[24]李春红,曾苏民.1050与1052铝合金PS版基的性能比较[J].轻合金加工技术,2010,38(8):27-30.
[25]蒋小珊,张海燕.PS版耐印力的分析[J].今日印刷,2003(12):66-67.
[26]Arlkan N,Charifi Z,Baaziz H,et al.Electronic structure,phase stability,and vibrational properties of Ir-based inter metallic compound Ir X(X=Al,Sc,and Ga)[J].Journal of Physics&chemistry of Solids,2015,77:126-132.