摘要
The Mg_(17)Al_(12)-phase,which is common and important in Mg-Al alloy,has long been regarded as a brittle phase in experiments but theoretical calculations report controversial results.To unravel why theoretical calculations report controversial results and determine whether Mg_(17)Al_(12)is brittle or ductile,density functional theory calculations on atomic level are performed to investigate mechanic properties of Mg_(17)Al_(12)without containing alloying elements and without taking the size effect.The results showed that the parameter k-point played critical role in the DFT-based elastic calculations.The convergent G/B ratio of Mg_(17)Al_(12)was about 0.52,suggesting that the Mg_(17)Al_(12)-phase was theoretically ductile although its ductility was poor.The chemical bonding in Mg_(17)Al_(12)was the mixture of metallic Mg-Mg bond and covalent Al-Al bond.The advantage of metallic bonding over covalent bonding provided a possible explanation for the ductility of Mg_(17)Al_(12).Possible reasons for the brittleness of Mg_(17)Al_(12)in experiments are also discussed.
基金
supported by National Natural Science Foundation of China(Grant No.51878246,51975183)
