【摘 要】
：
Stabilities,mechanical and thermodynamic properties of 87 intermetallics in Al-RE binary system were studied by first-principles based on density functional theory (DFT).The results show that the calculated stabilities at T-0 K are in good agreement with
【机 构】
：
School of Materials Science and Engineering,Shenyang University of Technology,Shenyang 110870,China;
论文部分内容阅读
Stabilities,mechanical and thermodynamic properties of 87 intermetallics in Al-RE binary system were studied by first-principles based on density functional theory (DFT).The results show that the calculated stabilities at T-0 K are in good agreement with experimental values.Al2RE intermetallics exhibit the best stability in Al-RE binary compounds;and the stabilities in descending order are Al2RE,Al3RE,AlRE,Al11RE3,AlRE2 and AlRE3.The calculated Al-RE intermetallics possess mechanical stabilities.The hard-ness and strength of the most Al-RE intermetallics are greater than pure aluminum except AlCe,AlPr,AlEu and AlYb.The hardness and strength in descending order are AlnRE3,Al3RE,Al2RE and AlRE.Part of AlRE intermetallics exhibit ductility;the others are brittle.The heat capacities of Al-RE intermetallics in ascending order are Al-Sc,Al-Y,Al-lanthanides.On the contrary,the coefficient of thermal expansion(CTE) in ascending order is Al-lanthanides,Al-Y and Al-Sc.
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