Cr、Fe置换优化α-Al(MnCrFe)Si相稳定性、电子结构及力学性能  

Cr and Fe Replacement to Optimize α-Al(MnCrFe)Si Phase Stability,Electronic Structure and Mechanical Properties

作　　者：陈安柱[1] 周鹏飞[1] 陆从相[1] CHEN An-zhu;ZHOU Peng-fei;LU Cong-xiang(School of Automotive and Transportation,Yancheng Polytechnic College,Yancheng 224005,Jiangsu,China)

机构地区：[1]盐城工业职业技术学院汽车与交通学院,江苏盐城224005

出　　处：《铸造》2023年第3期263-269,共7页Foundry

基　　金：2022年度国家外国专家项目(G2022014146L);2022年度江苏省高校基础科学(自然科学面上项目(22KJD430011));江苏省产学研合作项目(BY2022482,BY2022472,2021HX-67);2022江苏高校“青蓝工程”;2019、2020校级自然科学基金项目(ygy2019-04,ygy2004);2019校级创新团队项目(YGYKT-04)。

摘　　要：利用第一性原理计算了α-AlSiMnCrFe化合物稳定性、电子特性、力学性能及其弹性各向异性。AlSiMnCrFe化合物的形成焓以及结合能均不大于0,表明这些化合物都具有较好的热力学稳定性。Al_(102)Si_(12)Mn_(16)Cr_(2)Fe_(6)形成焓最低,说明此化合物比其他AlSiMnCrFe化合物稳定性好。AlSiMnCrFe化合物结合键主要种类有金属键、共价键以及离子键。Al_(102)Si_(12)Mn_(16)Cr_(8)体模量最高,达104.3 GPa;Al_(102)Si_(12)Mn_(16)Cr_(8)弹性模量和剪切模量最大,分别为156.9 GPa和63.6 GPa。根据弹性模量3D曲面图以及投影图可知,AlSiMnCrFe化合物具有弹性各向异性。The stability,electronic properties,mechanical properties and elastic anisotropy of α-AlSiMnCrFe compounds were calculated by first-principles calculation method.The formation enthalpy and cohesive energy of the AlSiMnCrFe compounds were not more than zero,which indicates that these compounds had thermodynamically stable structures.The Al_(102)Si_(12)Mn_(16)Cr_(2)Fe_(6) had the lowest formation enthalpy,showing that this compound had better stability than other-the AlSiMnCrFe compounds.The main types of bonding bonds of the AlSiMnCrFe compounds were metal bonds,covalent bonds and ionic bonds.The Al_(102)Si_(12)Mn_(16)Cr_(8) had the biggest bulk modulus with the value 104.3 GPa;the Al_(102)Si_(12)Mn_(16)Fe_(8) had the biggest Yong′s modulus and shear modulus with the value 156.9 GPa and 63.6 GPa,respectively.From the 3D surface map and projection map of elastic modulus,it can be seen that the AlSiMnCrFe compound had the elastic anisotropy.

关 键 词：第一性原理 α-AlSiMnCrFe 稳定性 电子特性 力学性能 

分 类 号：TG146.21[一般工业技术—材料科学与工程]