Stabilities,mechanical and thermodynamic properties of Al-RE intermetallics:A first-principles study

• 作者: Tongyu Liu Tianyu Ma Yingmin Li Yuyan Ren Weihua Liu
• 来源期刊: 稀土学报（英文版）
• 年，卷（期）: 2022,（2）
• 所属期刊栏目: METALLOGRAPHY AND PYROMETALLURGY
• 页码范围: 345-352
• 页数: 8页
• 语种: 英文

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 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.