First-principles calculations on Mg/Al2CO interfaces

Wang, F.; Li, K.; Zhou, Naigen

doi:10.1016/j.apsusc.2013.09.006

Cited by 22 publications

(4 citation statements)

References 35 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…There are no experimental or theoretical results about the HA/Ti interface. However, similar values of the work of adhesion were obtained for Mg(0002)/Al 2 CO(0001), 47 Fe 4 N/MoS 2 , 48 Pt-HfO 2 , 49 and LiFePO 4 /FePO 4 interface systems. 50 However, double-interface or single-interface has influence on the adhesion properties of the HA/Ti interface.…”

Section: Work Of Adhesionsupporting

confidence: 83%

“…The relaxed interfacial models are not reasonable, and their total energies cannot converge within 0.01 eV/unit when the original interslab separation is smaller than 0.15 nm. In a comparison of the corresponding values of W ad , it can be seen that the HA/Ti-b possesses the larger interfacial adhesion ( W ad = −1.99 J/m 2 ) than HA/Ti-a, indicating that the all atoms relaxed interface is readier to form stronger bonds at the interface. , However, the large number of atoms in the interfacial supercell makes the calculation of all atom relaxation extremely time-consuming. Therefore, the method of partially relaxed atoms near the interface is a good approach.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Affinity of the Interface between Hydroxyapatite (0001) and Titanium (0001) Surfaces: A First-Principles Investigation

Jiang

Dai

Song

et al. 2014

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

A basic understanding of the affinity between the hydroxyapatite (HA) and α-Ti surfaces is obtained through electronic structure calculations by first-principles method. The surface energies of HA(0001), HA (011̅0), HA (101̅1), and Ti(0001) surfaces have been calculated. The HA(0001) presents the most thermodynamically stable of HA. The HA/Ti interfaces were constructed by two kinds of interface models, the single interface (denoted as SI) and the double-interface (denoted as DI). Two methods, the full relaxation and the UBER, were applied to determine the interfacial separation and the atomic arrangement in the interfacial zone. The works of adhesion of interfaces with various stoichiometric HA surfaces were evaluated. For the HA(0001)/Ti(0001) interfaces, the work of adhesion is strongly dependent on the chemical environment of the HA surface. The values are -2.33, -1.52, and -0.80 J/m(2) for the none-, single-, and double-Ca terminated HA/Ti interfaces, respectively. The influence of atomic relaxation on the work of adhesion and interface separation is discussed. Full relaxation results include -1.99 J/m(2) work of adhesion and 0.220 nm separation between HA and Ti for the DI of 1-Ca-HA/Ti interface, while they are -1.14 J/m(2) and 0.235 nm by partial relaxation. Analysis of electronic structure reveals that charge transfer between HA and Ti slabs occurs during the formation of the HA/Ti interface. The transfer generates the Ti-O or Ti-Ca bonds across the interface and drives the HA/Ti interface system to metallic characteristic. The energetically favorable interfaces are formed when the outmost layer of HA comprises more O atoms at the interface.

show abstract

Section: Work Of Adhesionsupporting

confidence: 83%

Section: Resultsmentioning

confidence: 99%

Affinity of the Interface between Hydroxyapatite (0001) and Titanium (0001) Surfaces: A First-Principles Investigation

Jiang

Dai

Song

et al. 2014

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

show abstract

“…The occupation law could be explained by the bonding strength between Fe and the alloy element (X). The calculation of the X–Fe binding energy studied in previous research [ 9 ] showed that the elements with strong X-Fe bonding were more likely to be concentrated near the interface. Therefore, ten atoms there (Al, B, Ge, In, P, S, Si, Zr, Bi and Sb) with a strong binding energy tended to be located in the nearest neighbor interface.…”

Section: Resultsmentioning

confidence: 99%

“…However, solid/solid interfacial adhesion and energy are difficult to be obtained by experiment. Recently, the first-principles calculation has been successfully used in the detailed study of metal/ceramic interface adhesion of Al-base [ 8 ], Mg [ 9 ] Fe [ 10 ] and Ni [ 11 ]. In the present work, the first principles calculation will be employed to study the Cu/ γ -Fe interfacial properties to make clear the effect of alloying elements on the nucleation of γ -Fe in the early stage of aging of the Cu-Fe alloy.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study on the Cu/Fe Interface Properties of Ternary Cu-Fe-X Alloys

Wang

Gao

et al. 2020

Materials

View full text Add to dashboard Cite

The supersaturated Fe in Cu is known to reduce the electrical conductivity of Cu severely. However, the precipitation kinetics of Fe from Cu are sluggish. Alloying is one of the effective ways to accelerate the aging precipitation of Cu-Fe alloys. Nucleation plays an important role in the early stage of aging. The interface property of Cu/γ–Fe is a key parameter in understanding the nucleation mechanism of γ-Fe, which can be obviously affected with the addition of alloying elements. In this paper, first principles calculations were carried out to investigate the influence of alloying elements on the interface properties, including the geometric optimizations, interfacial energy, work of adhesion and electronic structure. Based on the previous research, 14 elements including B, Si, P, Al, Ge, S, Mg, Ag, Cd, Sn, In, Sb, Zr and Bi were selected for investigation. Results showed that all these alloying elements tend to concentrate in the Cu matrix with the specific substitution position of the atoms determined by the binding energy between Fe and alloy element (X). The bonding strength of the Cu/γ-Fe interface will decrease obviously after adding Ag, Mg and Cd, while a drop in interfacial energy of Cu/γ–Fe will happen when alloyed with Al, B, S, P, Si, Ge, Sn, Zr, Bi, Sb and In. Further study of the electronic structure found that Al and Zr were not effective alloying elements.

show abstract

First-principles study on interfacial properties and the electronic structure of the Al(001)/MgAl2O4(001) interface

Pan,

Wang,

Zhang

et al. 2024

J Mater Sci

View full text Add to dashboard Cite

First-principles calculations on Mg/Al2CO interfaces

Cited by 22 publications

References 35 publications

Affinity of the Interface between Hydroxyapatite (0001) and Titanium (0001) Surfaces: A First-Principles Investigation

Affinity of the Interface between Hydroxyapatite (0001) and Titanium (0001) Surfaces: A First-Principles Investigation

First-Principles Study on the Cu/Fe Interface Properties of Ternary Cu-Fe-X Alloys

First-principles study on interfacial properties and the electronic structure of the Al(001)/MgAl2O4(001) interface

Contact Info

Product

Resources

About