• 书名：First-Principles Simulation Design of Strength and Toughness of Aluminum Alloy

• ISBN：978-7-5240-0191-1

• 出版社：冶金工业出版社有限公司

• 定价：88

• 作者：Zhang Chuanhui,Chen Bao

• 出版时间：2025-02-12

内容简介

强化相和元素掺杂是提高Al-Cu合金力学性能的两种重要方法。本书针对2XXX系、6XXX系和7XXX系铝合金中析出强化与微界面强化机制进行了系统的研究探索，基于第一性原理方法从原子结构、相互作用、以及电子结构等性能分析了掺杂元素对5种重要的析出相力学性能的影响规律；讨论了基体析出相界面的断裂失效机制，旨在通过科学的视角和严谨的方法，揭示铝合金强韧性的内在机制，为铝合金材料的精准设计与优化提供理论依据和技术支持。

编辑推荐

本书不仅是对铝合金强韧性性能研究的深入探索，更是对第一性原理模拟设计在材料科学中应用的一次全面展示。它系统地将研究方法与研究内容整合在一起，旨在通过科学的视角和严谨的方法，揭示铝合金强韧性的内在机制，为铝合金材料的精准设计与优化提供理论依据和技术支持。

目录

Chapter 1 The effect of element doping on the mechanical properties of Al2Cu of Al-Cu alloy

1.1 Precipitation strengthening of 2xxxx Al alloy

1.1.1 Precipitation phase Al2Cu

1.1.2 First-principles studies of Al2Cu

1.2 Calculation methodology and model

1.2.1 Calculation parameter settings

1.2.2 The structure of doped AlxCuyX compounds

1.2.3 The energy stability

1.3 The mechanical properties of doped Al2Cu

1.3.1 Elastic and mechanical property

1.3.2 Debye temperature

1.3.3 Density of states

1.3.4 Mulliken charge analysis

References

Chapter 2 The rare earth effects on the mechanical properties of Mg8Si3RE compounds of Al-Mg-Si alloy

2.1 Precipitation Mg2Si in 6xxxx Al alloy

2.1.1 Rare earth effect in precipitated phase Mg2Si

2.1.2 Doping to strengthen Mg2Si precipitated phase

2.2 Calculation methodology and model

2.2.1 Calculation parameter settings

2.2.2 The structure of RE doped Mg2Si

2.2.3 The structural stability

2.3 The mechanical properties of doped Mg2Si

2.3.1 Elastic and mechanical property

2.3.2 Thermodynamics stabilities

2.3.3 Electronic properties

References

Chapter 3 The structural and mechanics properties of substitution doped Mg5Si6 of Al-Mg-Si alloy

3.1 Precipitation Mg5Si6 in Al-Mg-Si alloy

3.1.1 Precipitated phases in Al-Mg-Si alloy

3.1.2 First-principles studies of metastable precipitates

3.2 Calculation methodology and model

3.2.1 Calculation parameter settings

3.2.2 The structure of doped Mg5Si

3.2.3 The structural stability

3.3 The mechanical properties of doped Mg5Si

3.3.1 Elastic and mechanical property

3.3.2 Thermodynamics stabilities

3.3.3 Electronic structure properties

References

Chapter 4 Element Doping Improving Mechanical Properties of βʹ Phase in Al-Mg-Si Alloy

4.1 Precipitation βʹ-Mg9Si5 in Al-Mg-Si alloy

4.1.1 Doping and βʹ precipitation in Al-Mg-Si alloy

4.1.2 First-principles studies of β′ precipitates

4.2 Calculation methodology and model

4.2.1 Calculation parameter settings

4.2.2 The structure of doped βʹ-Mg9Si5

4.2.3 The structural stability

4.3 The mechanical properties of doped βʹ-Mg9Si5

4.3.1 Elastic and mechanical property

4.3.2 Thermodynamics stabilities

4.3.3 Electronic structure properties

References

Chapter 5 Element Doping effects of Al2CuMg phase in Al-Zn-Mg-Cu alloy

5.1 Precipitation 7xxx Al alloy

5.1.1 Precipitated phases in Al-Zn-Mg-Cu alloy

5.1.2 Doping and Al2CuMg precipitation in Al-Zn-Mg-Cu alloy

5.2 Calculation methodology and model

5.2.1 Calculation parameter settings

5.2.2 The structure of doped Al2CuMg

5.2.3 The structural stability

5.3 The mechanical properties of doped Al2CuMg

5.3.1 Elastic and mechanical property

5.3.2 Thermodynamics stabilities

5.3.3 Electronic structure properties

References

Chapter 6 The influence of multi-element doping on the mechanical properties of θAl interface in Al-Cu alloy

6.1 Interface strengthening in 2xxx Al alloy

6.1.1 Microstructure of Al-Cu alloy

6.1.2 Interface structure of Al-Cu alloy

6.2 Calculation methodology and model

6.2.1 Calculation parameter settings

6.2.2 Interface model and preferred doping

6.3 Tensile property and fracture toughness of AlAl2Cu interface

6.3.1 The tensile stress and strain

6.3.2 Analysis of crack and electron difference distribution of interface

6.3.3 Interface fracture toughness

6.3.4 General stacking fault energy

6.3.4 Electron distribution analysis of interface slip

References

Chapter 7 The interface binding strength and fracture performance of β'Al interface in Al-Mg-Si-Cu alloy

7.1 Interface strengthening in 6xxx Al alloy

7.1.1 Microstructure of Al-Mg-Si alloy

7.1.2 Interface structure of Al-Mg-Si alloy

7.2 Calculation methodology and model

7.2.1 Calculation parameter settings

7.2.2 Orientation relationship of Alβ' Interface

7.2.3. Bulk and surface calculations

7.3 Interface stability, binding strength and fracture performance

7.3.1 Interface mismatch

7.3.2 Interface stability and binding strength

7.3.3 Interface fracture performance analysis

7.3.4 Electronic structure analysis

References

Chapter 8 Bonding strength and fracture properties of Al (021)Al2CuMg (001) interface and Ag doped modification

8.1 Interface strengthening in 7xxx Al alloy

8.1.1 Microstructure of Al-Cu-Mg-Zn alloy

8.1.2 Interface structure of Al-Cu-Mg-Zn alloy

8.2 Calculation methodology and model

8.2.1 Calculation parameter settings

8.2.2 Bulk and Surface Structures

8.2.3 Surface properties

8.3 Pristine and Doped Interfaces

8.3.1 Work of adhesion and interface energy

8.3.2 Pristine interface structure

8.3.3 Site preference of doping Ag atom

8.4 Mechanical properties of Alθ′ interface

8.4.1 Ideal tensile strength

8.4.2 Generalized stacking fault energy

8.3.3 Electronic structure analysis

8.4.4 M1-type Al (021)Al2CuMg (001) interface

8.4.5 M2-type Al (021)Al2CuMg (001) interface

References