Gitzhofer François, Aluha James, Langlois Pierre-Olivier, Barandehfard Faranak, Ntho Thabang A, Abatzoglou Nicolas
Department of Chemical & Biotechnological Engineering, Université de Sherbrooke, Québec, QC J1K 2R1, Canada.
Pyrotek Inc., Centre de Recherche & Développement, 4125 Rue de la Garlock, Sherbrooke, QC J1L 1W9, Canada.
Materials (Basel). 2021 Sep 16;14(18):5355. doi: 10.3390/ma14185355.
The behavior of Mo in contact with molten Al was modelled by classical molecular dynamics (CMD) simulation of a pure Mo solid in contact with molten Al at 1200 K using the Materials Studio. Results showed that no reaction or cross diffusion of atoms occurs at the Mo(s)-Al(l) interface, and that molten Al atoms exhibit an epitaxial alignment with the exposed solid Mo crystal morphology. Furthermore, the two phases {Mo(s) and Al(l)} are predicted to interact with weak van der Waals forces and give interfacial energy of about 203 mJ/m. Surface energy measurements by the sessile drop experiment using the van Oss-Chaudhury-Good (VCG) theory established a Mo(s)-Al(l) interface energy equivalent to 54 mJ/m, which supports the weak van der Waals interaction. The corrosion resistance of a high purity (99.97%) Mo block was then tested in a molten alloy of 5% Mg mixed in Al (Al-5 wt.%Mg) at 1123 K for 96 h, using the ALCAN's standard "immersion" test, and the results are presented. No Mo was found to be dissolved in the molten Al-Mg alloy. However, a 20% mass loss in the Mo block was due to intergranular corrosion scissoring the Mo block in the ALCAN test, but not as a result of the reaction of pure Mo with the molten Al-Mg alloy. It was observed that the Al-Mg alloy did not stick to the Mo block.
利用Materials Studio软件,通过对处于1200 K的纯钼固体与熔融铝接触的情况进行经典分子动力学(CMD)模拟,对钼与熔融铝接触时的行为进行了建模。结果表明,在钼(固态)-铝(液态)界面处未发生原子反应或交叉扩散,并且熔融铝原子与暴露的固态钼晶体形态呈现外延排列。此外,预测两相{钼(固态)和铝(液态)}通过弱范德华力相互作用,界面能约为203 mJ/m²。使用范奥斯-乔杜里-古德(VCG)理论通过 sessile drop实验进行的表面能测量确定了钼(固态)-铝(液态)界面能相当于54 mJ/m²,这支持了弱范德华相互作用。然后,使用加拿大铝业公司的标准“浸泡”试验,在1123 K下于5%镁混合在铝中的熔融合金(铝-5 wt.%镁)中对高纯度(99.97%)钼块进行了96小时的耐腐蚀性测试,并给出了结果。未发现钼溶解在熔融的铝-镁合金中。然而,在加拿大铝业公司的试验中,钼块有20%的质量损失是由于晶间腐蚀将钼块切断,而不是纯钼与熔融铝-镁合金反应的结果。观察到铝-镁合金未粘附在钼块上。