First-principles calculation on the thermodynamic and elastic properties of precipitations in Al-Cu alloys

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• 作者：Dongqiang Sun ; Yongxin Wang ; ^{wangyx818@126.com} ; Xinyi Zhang ; Minyu Zhang ; Yanfei Niu
• 关键词：First-principles ; Aluminium alloys ; Mechanical properties ; Ideal tensile strength
• 刊名：Superlattices and Microstructures
• 出版年：2016
• 出版时间：December 2016
• 年：2016
• 卷：100
• 期：Complete
• 页码：112-119
• 全文大小：1223 K
• 卷排序：100

文摘

The structural stability for θ is the best, followed by θ′ and θ″ in the end. θ has the largest elastic modulus, while θ″ has the smallest elastic modulus. The ideal tensile strength for θ″, θ′ and θ are 20.87 GPa, 23.11 GPa and 24.70 GPa, respectively. The electronic structure are the cause of different thermodynamic and mechanical properties for θ″, θ′ and θ.