First-Principles Study of Phase Stability and Mechanical Property of Co_3(Al,W) Precipitates with Different Ratio of Al to W in Co Base Alloys

稀有金属材料与工程, 2009, 38(z3): 1-4.

First-Principles Study of Phase Stability and Mechanical Property of Co_3(Al,W) Precipitates with Different Ratio of Al to W in Co Base Alloys

^1, , ^2, , ^3, , ^4, , ^5,

1.Shanghai Jiaotong University, Shanghai 200240, China

2.Shanghai Jiaotong University, Shanghai 200240, China

3.Shanghai Jiaotong University, Shanghai 200240, China

4.Shanghai Jiaotong University, Shanghai 200240, China

5.Shanghai Jiaotong University, Shanghai 200240, China

基金项目: Supported by the Natural National Science Foundation of China(50571063)

First-Principles Study of Phase Stability and Mechanical Property of Co_3(Al,W) Precipitates with Different Ratio of Al to W in Co Base Alloys

Yao Q ^1, , Su X M ^2, , Yan Y ^3, , Zhao L W ^4, , Sun J ^5,

1.Shanghai Jiaotong University, Shanghai 200240, China

2.Shanghai Jiaotong University, Shanghai 200240, China

3.Shanghai Jiaotong University, Shanghai 200240, China

4.Shanghai Jiaotong University, Shanghai 200240, China

5.Shanghai Jiaotong University, Shanghai 200240, China

Keywords： phase stability

The energetics, electronic structure and mechanical property of Co_3(Al,W) precipitates with different ratio of Al to W in Co base alloys were investigated by the method of supercell and augmented plane waves plus local orbitals within generalized gradient approximation. The calculated results show that the L1_2 Co_3(Al,W) precipitate is the most stable when the ratio of Al to W is equal to 1. When the content of W is higher than 18.5 at%, the L12 and hexagonal structures co-exist in Co_3(Al,W) precipitates at 1173 K. It is also shown that the L12 ordered Co_3(Al,W) precipitates have an obvious strengthening effect in the disordered fcc cobalt matrix.

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First-Principles Study of Phase Stability and Mechanical Property of Co_3(Al,W) Precipitates with Different Ratio of Al to W in Co Base Alloys

First-Principles Study of Phase Stability and Mechanical Property of Co_3(Al,W) Precipitates with Different Ratio of Al to W in Co Base Alloys

参考文献