【摘 要】
：
Here, we have systematically investigated the mechanical properties of Zr-X (X=Ti, Hf and Sc) alloy systems using first-principles calculations together wit
【机 构】
：
Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences,
【出 处】
：
1st International Conference on Computational Design and Sim
论文部分内容阅读
Here, we have systematically investigated the mechanical properties of Zr-X (X=Ti, Hf and Sc) alloy systems using first-principles calculations together with special quasi-random structures (SQSs).Our results show that Zr alloying with Hf and Sc almost linearly change its mechanical properties such as elastic constants, bulk modulus and so on, indicating alloying effect of Hf and Sc can linearly tailor some mechanical properties of Zr.In addition, Zr alloying with Ti can considerably enhance the ductile property of Zr though the ductile of Ti is worse than that of Zr.Moreover, we _nd that for Zr-X(X=Ti, Hf and Sc) the bulk modulus as a function of impurity concentration can be well described by function:y =Bzr (1-x)+Bxx+x(1-x)F where Bzr is the bulk modulus of Zr, Bx is the bulk modulus of alloying elements X, y is the bulk modulus of Zr(1-x)Xx alloy, F is a constants decided by alloy systems.
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