First-principles study of Mn adsorption on Al4C3(0001) surface

Yao, Lifeng; Li, K.; Zhou, Naigen

doi:10.1016/j.apsusc.2015.11.262

Cited by 25 publications

(1 citation statement)

References 22 publications

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“…In this research, Gr (0001) and Al 4 C 3 (0001) were studied because of their regular hexagonal atomic arrangement and relative small surface energy [18,19]. The main purpose of this paper was to analyze Gr/Al 4 C 3 surface and interfaces by carrying out first-principle calculations and to discuss the potential of graphene as a heterogeneous nucleation substrate for Al 4 C 3 , on the basis of the calculation results.…”

Section: Introductionmentioning

confidence: 99%

The Interfacial Characteristics of Graphene/Al4C3 in Graphene/AlSi10Mg Composites Prepared by Selective Laser Melting: First Principles and Experimental Results

Zhao

Bai

et al. 2020

Materials

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The Al4C3 phase was precipitated via a reaction of graphene (Gr) with Al during selective laser melting (SLM). The interfacial nature of the Gr (0001)/Al4C3 (0001) interface was determined using the first-principle calculation. The simulation results showed that the influence of the stacking site on the interfacial structure was limited and the Al-termination interface presented a more stable structure than the C-termination interface. The Al-termination-CH site interface had the largest work of adhesion (6.28 J/m2) and the smallest interfacial distance (2.02 Å) among the four interfacial structures. Mulliken bond population analysis showed that the bonding of the Al-termination interface was a mixture of covalent and ionic bonds and there was no chemical bonding in the C-termination interface.

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Section: Introductionmentioning

confidence: 99%