Influence of Ca adsorption on the heterogeneous nucleation of α-Mg on Al4C3 particles: First-principles calculation and experiment
Source abstract
Abstract
Abstract The addition of Ca in magnesium melt has a significant influence on the heterogeneous nucleation effect of Al4C3 particles with open question for the mechanism. We have conducted first-principles calculations of the adsorption of Ca and Mg atoms on Al4C3 surfaces to study the initial nucleation and growth of Mg atoms on Al4C3 surfaces. The single Ca or Mg adsorption, as well as Ca Mg co-adsorption on a 28-layer slab (A-type) of Al-terminated Al4C3(0001) surface has been simulated. We demonstrate that both Ca and Mg atoms tend to stabilize at the H2 site of Al-terminated Al4C3(0001) surface. Meanwhile, a comparative experiment is conducted to study the influence of Ca on the grain refining effect, showing that Ca atoms promotes the adsorption and nucleation growth of Mg atoms on Al4C3 surfaces.
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Research context
OpenAlex topics: Aluminum Alloys Composites Properties · Magnesium Alloys: Properties and Applications · MXene and MAX Phase Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (45)
Show source-provided references
1. Magnesium casting technology for structural applications10.1016/j.jma.2013.02.002 ↗
2. What is going on in magnesium alloys?10.1016/j.jmst.2017.07.019 ↗
3. Current research progress in grain refinement of cast magnesium alloys: a review article10.1016/j.jallcom.2014.09.061 ↗
4. Recent advances in grain refinement of light metals and alloys10.1016/j.cossms.2015.10.001 ↗
5. Hall-Petch relationship in Mg alloys: a review10.1016/j.jmst.2017.07.022 ↗
6. Discussions on grain refinement of magnesium alloys by carbon inoculation10.1016/j.scriptamat.2004.10.014 ↗
7. Grain refinement of AZ91D magnesium alloy by a new Mg-50%Al4C3 master alloy10.1016/j.jallcom.2009.12.064 ↗
8. Reply to comments on “Grain refining mechanism of a carbon addition method in a Mg-Al magnesium, alloy”10.1016/j.scriptamat.2004.10.030 ↗
9. Revealing the roles of Al4C3 and Al8Mn5 during α-Mg nucleation in Mg-Al based alloys10.1016/j.jallcom.2017.02.116 ↗
10. Nucleation catalysis10.1021/ie50510a031 ↗
11. The effect of carbide and nitride additions on the heterogeneous nucleation behavior of liquid iron10.1007/BF02642799 ↗
12. Crystallography and morphology of widmanstatten cementite in austenite10.1016/S1359-6454(98)00139-6 ↗
13. First-principles density functional calculations for Mg alloys: a tool to aid in alloy development10.1016/j.scriptamat.2009.12.032 ↗
14. First-principles calculations on Mg/Al2CO interfaces10.1016/j.apsusc.2013.09.006 ↗
15. N.R. D'Amico, G. Cantele, C.A. Perroni, D. Ninno, Electronic properties and Schottky barriers at ZnO-metal interfaces from first principles, J. Phys. Condens. Matter. 27, 2015, Article 015006.10.1088/0953-8984/27/1/015006 ↗
16. LaAlO3 as the heterogeneous nucleus of ferrite: experimental investigation and theoretical calculation10.1016/j.jallcom.2016.05.091 ↗
17. Doping of helium at Fe/W interfaces from first principles calculation10.1016/j.jallcom.2016.05.186 ↗
18. First-principles study of Al/A13Ti heterogeneous nucleation interface10.1016/j.apsusc.2014.04.079 ↗
19. Grain refining mechanism in the Al/Al-Ti-B system10.1016/j.actamat.2014.10.055 ↗
20. First-principles calculations on Mg/Al4C3 interfaces10.1016/j.apsusc.2013.01.089 ↗
21. First-principles study of Mg/Al2MgC2 heterogeneous nucleation interfaces10.1016/j.apsusc.2015.04.046 ↗
22. First-principles calculation of Mg/MgO interfacial free energies10.1016/j.jallcom.2015.07.289 ↗
23. Poisoning-free effect of calcium on grain refinement of Mg-3%Al alloy containing trace Fe by carbon inoculation10.1016/S1003-6326(13)62462-0 ↗
24. Effects of solute content on grain refinement in an isothermal melt10.1016/j.actamat.2011.01.008 ↗
25. Effects of Fe addition and addition sequence on carbon inoculation of Mg-3%Al alloy10.1016/j.jallcom.2010.04.156 ↗
26. Effect of strontium on the grain refining efficiency of Mg-3Al alloy refined by carbon inoculation10.1016/j.jallcom.2008.03.012 ↗
27. Effects of manganese and/or carbon on the grain refinement of Mg-3Al alloy10.2320/matertrans.MRA2007196 ↗
28. Effect of iron and/or carbon on the grain refinement of Mg-3Al alloy10.2320/matertrans.MRA2007098 ↗
29. Effect of manganese on grain refinement of Mg-Al based alloys10.1016/j.scriptamat.2006.02.020 ↗
30. The role of solute in grain refinement of magnesium10.1007/BF02830349 ↗
31. First-principles study of Mn adsorption on Al4C3(0001) surface10.1016/j.apsusc.2015.11.262 ↗
32. Influence of Fe on Al4C3 as a heterogeneous nucleation substrate: a first-principles study10.1088/2053-1591/aa922e ↗
33. An adsorption model of the heterogeneous nucleation of solidification10.1016/0956-7151(94)90409-X ↗
34. Heterogeneous nucleation and adsorption10.1098/rsta.2002.1137 ↗
35. Improvement of grain refining efficiency for Mg-Al alloy modified by the combination of carbon and, calcium10.1016/j.jallcom.2008.02.052 ↗
36. Effects and mechanism of Ca on refinement of AZ91D alloy10.1016/j.jallcom.2006.07.117 ↗
37. An analytical approach to elucidate the mechanism of grain refinement in calcium added Mg-Al alloys10.1016/j.jallcom.2014.10.185 ↗
38. Inoculant fading-resistance of Fe-bearing Mg-3%Al alloys refined by carbon combining with calcium, addition10.2320/matertrans.M2018208 ↗
39. Grain refinement efficiency and mechanism of aluminium carbide in Mg-Al alloys10.1016/j.scriptamat.2005.05.008 ↗
40. Mechanism for grain refinement of magnesium alloys by superheating10.1016/j.scriptamat.2006.12.009 ↗
41. Effect of Sr on grain refinement of Mg-3%Al alloy containing trace Fe by carbon-inoculation10.1016/j.jmst.2016.05.019 ↗
42. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
43. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
44. Implementation of gradient-corrected exchange-correlation potentials in Car-Parrinello total-energy calculations10.1103/PhysRevB.50.4954 ↗
45. The crystal structure and chemical properties of U2Al3C4 and structure refinement of Al4C310.1515/znb-1995-0206 ↗