Study on Modification Mechanism of Rare Earth in ZA27 Cast Alloy with Electronic Theory and Molecular Dynamics Method

材料科学技术（英文）, 2004, 20(5): 586-588.

^1, , ^2, , ^3,

1.School of Materials Science and Engineering, Shenyang University of Technology, Shenyang,110023, China

2.School of Materials Science and Engineering, Shenyang University of Technology, Shenyang,110023, China

3.School of Materials Science and Engineering, Shenyang University of Technology, Shenyang,110023, China

基金项目: 辽宁省自然科学基金(20022031) the support from the National Natural Science Foundation of China(50275098)

Study on Modification Mechanism of Rare Earth in ZA27 Cast Alloy with Electronic Theory and Molecular Dynamics Method

A model of liquid ZA27 cast alloy is established according to molecular dynamics theory and an atomic structural model of co-existent α phase and liquid is also presented by means of computer programming. Recursion method is adopted to calculate the electronic structure of RE (rare earth) in grains and around phase boundaries respectively. The calculation shows that RE is more stable around phase boundaries than in grains, which explains the fact that the solution of RE in α phase is less, and RE mainly aggregates in front of phase boundary. The calculations of bonding order integrals also show that RE in front of phases hardly solidify onto the grain surfaces as active element so as to prevent grains growth and refine the grains. As a result, the modification mechanism of RE may be explained from the view of electronic structure.

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Study on Modification Mechanism of Rare Earth in ZA27 Cast Alloy with Electronic Theory and Molecular Dynamics Method

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