(華南理工大學(xué) 機械工程學(xué)院， 廣州 510641)
摘 要: 計算了8種fcc金屬(Ag, Al, Au, Cu, Ni, Pb, Pd和Pt)和Al-Pb互不溶體系的嵌入原子勢(E AM)，并計算了用EAM模型計算的結(jié)構(gòu)穩(wěn)定性。計算結(jié)果和實驗結(jié)果吻合較好，而且擬合得到的fcc模型在結(jié)構(gòu)上是穩(wěn)定的。運用擬合得到的數(shù)據(jù)計算了Pb在Al中的溶解熱，結(jié)果 與abinitio計算結(jié)果相近。根據(jù)機械合金化擴展固溶度的理論，計算了Al-Pb互不溶體系機械合金化后的固溶度，約為0.19%(摩爾分數(shù))。
關(guān)鍵字: Al-Pb互不溶體系；嵌入原子勢；機械合金化；溶解熱；固溶度
（School of Mechanical Engineering, South China University Technology, Guangzhou 510641, China）
Abstract:The physical properties along with the structure stability for Ag, Al, Au, Cu, Ni, Pb, Pd and Pt are calculated by embedded atom method (EAM). The calculated results of pure metals are in general agreement with the experimental values. Structure stability calculation shows that fcc structure is much more stable than bcc and hcp structures for eight fcc pure metals. The heat of solution for Pb in A l by our Al-Pb EAM potential is calculated and the result is close to the abinitio calculated value. By the calculated heat of solution the solubility for Al-Pb after mechanical alloying is also calculated and the result is about 0.19% (mole fraction).
Key words: Al-Pb immiscible alloy system; EAM potential; mechanical alloying; heat of solution; solubility
