Surface and Interfacial Energies of Mg 17 Al 12 –Mg System
Surface and Interfacial Energies of Mg 17 Al 12 –Mg System
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DOI：
10.1007/978-3-319-72332-7_10
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发表时间：
2018-03
期刊：
影响因子：
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通讯作者：
Fangxi Wang;Bin Li
中科院分区：
文献类型：
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作者：
Fangxi Wang;Bin Li
对于镁合金的模拟和建模，表面能和界面能的数据是至关重要的。本文采用分子动力学模拟方法计算了不同表面构型的Mg_（17）Al_（12）β相的表面能。仔细选择表面终端以计算β相的能量。通过改变表面终止来确定每个晶面的最低能量表面。结果表明，镁原子占有率越高，表面能越低。根据Burger取向关系计算了Mg_（17）Al_（12）β相与Mg基体的界面能。发现Mg_（17）Al_（12）的最低能表面并不产生最低的界面能。计算了Mg_（17）Al_（12）β相和α相的界面能。孪晶后Mg 17 Al 12与基体间的取向关系发生变化，使界面能增加约250 mJ/m2。
For upscale simulation and modeling of magnesium alloys, data of surface and interfacial energies are critical. In this work, we calculated the surface energies of Mg17Al12β-phase with different surface configurations by using molecular dynamic simulations. Surface terminations were carefully selected to calculate the energy of β-phase. The lowest energy surface for each crystallographic plane was determined by varying the surface termination. The results show that surfaces occupied by higher fraction of magnesium atoms generate lower surface energies. The interfacial energy for Mg17Al12β-phase and Mg matrix was calculated as well based on the Burger’s orientation relationship. We found that the lowest energy surface of Mg17Al12does not generate the lowest interfacial energy. The interfacial energy for Mg17Al12β-phase and atwin was also calculated. The interfacial energy increases by ~250 mJ/m2due to the change in orientation relationship between Mg17Al12and the matrix after twinning.