First-principle study of the AlP/Si interfacial adhesion

Dai, Hongshang; Du, Jing; Wang, Li; Peng, Chuanxiao; Liu, Xiangfa

doi:10.1016/j.physb.2009.09.068

Cited by 17 publications

(4 citation statements)

References 16 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The second method is widely used [37][38][39][40][41][42] as it results in small and manageable interface supercells (a single unit cell), suitable for ab initio calculations. In this model, the lattice parameters of the phase considered as the substrate are considered for the interface, with the lattice parameter of the other phase scaled until a perfect match with the substrate lattice is obtained.…”

Section: Commensurate Phases and Surface Structuresmentioning

confidence: 99%

Characterizing the ZrC(111)/c-ZrO2(111) Hetero-Ceramic Interface: First Principles DFT and Atomistic Thermodynamic Modeling

et al. 2022

View full text Add to dashboard Cite

The mechanical and physical properties of zirconium carbide (ZrC) are limited to its ability to deteriorate in oxidizing environments. Low refractory oxides are typically formed as layers on ZrC surfaces when exposed to the slightest concentrations of oxygen. However, this carbide has a wide range of applications in nuclear reactor lines and nozzle flaps in the aerospace industry, just to name a few. To develop mechanically strong and oxygen-resistant ZrC materials, the need for studying and characterizing the oxidized layers, with emphasis on the interfacial structure between ZrC and the oxidized phases, cannot be understated. In this paper, the ZrC(111)//c-ZrO2 (111) interface was studied by both finite temperature molecular dynamic simulation and DFT. The interfacial mechanical properties were characterized by the work of adhesion which revealed a Zr|OO|Zr|OO//ZrC(111) interface model as the most stable with an oxygen layer from ZrO2 being deposited on the ZrC(111) surface. Further structural analysis at the interface showed a crack in the first ZrO2 layer at the interfacial region. Investigations of the electronic structure using the density of state calculations and Bader charge analysis revealed the interfacial properties as local effects with no significant impacts in the bulk regions of the interface slab.

show abstract

Section: Commensurate Phases and Surface Structuresmentioning

confidence: 99%

Characterizing the ZrC(111)/c-ZrO2(111) Hetero-Ceramic Interface: First Principles DFT and Atomistic Thermodynamic Modeling

et al. 2022

View full text Add to dashboard Cite

show abstract

“…Lattice parameters are scaled until a perfect matching of the two lattices of the phases composing the interface is reached and an atomically coherent interface model is built. This method is used in the largest part of first principles studies of interface models [6][7][8]10,26,27 and suits well for phases with a relatively small mismatch. The second approach consists of determining a ratio of two integers q and p close to the ratio of lattice parameters in the interface plane.…”

Section: Interface Model Constructionmentioning

confidence: 99%

First principles calculations of solid–solid interfaces: an application to conversion materials for lithium-ion batteries

et al. 2012

View full text Add to dashboard Cite

Using periodic density functional theory approaches, the thermodynamic stability of solid-solid interfaces generated during the conversion reaction of copper oxide which is a promising electrode material is investigated. Previous experimental results showed that conversion reactions generate a huge proportion of solid-solid interfaces among Cu 2 O-Cu, Li 2 O-Cu and Cu 2 O-Li 2 O. Interface grand potentials as a function of the voltage against Li|Li + were computed in order to determine the chemical composition of the most stable interfaces. Then a structural model of the electrode material is proposed, based on the works of adhesion of the most stable systems identified in the first step.

show abstract

“…Because AlP and the silicon phase have similar lattice structures and close lattice constants, the P element was also the main refiner of primary Si. The modification of eutectic Si was commonly carried out by adding Sr or Na elements [12][13][14][15][16].…”

Section: Introductionmentioning

confidence: 99%

Effect of Si and P Content on the Si Phase and Solidification Behavior of Al-40Zn-xSi Alloys Using Synchrotron Radiation Real-Time Imaging

et al. 2022

View full text Add to dashboard Cite

In this paper, the effect of Si (1, 3, 5, 6 wt.%) and P (5, 10, 15, 20, 30 ppm) content on the Si phase and solidification behavior of Al-40Zn-xSi alloys are investigated via phase diagram calculation, scanning electron microscopy (SEM) and synchrotron radiation real-time imaging. It is found that Si content has a great influence on the microstructures of Al-40Zn-xSi alloys, and two distinct primary phases were separated by a critical composition at 5.49 wt.% Si in the calculated phase diagram. The microstructure contained not only needle-like eutectic Si, but also blocky primary Si particles in “hypoeutectic” commercial-purity Al-40Zn-5Si alloys. However, the synchrotron radiation real-time imaging experiment showed that the primary phase was α-Al in commercial-purity Al-40Zn-5Si alloys. The effect of P on the Si phase of the high-purity Al-40Zn-5Si alloy was also studied, showing that the number and size of the blocky primary Si particles in the high-purity “hypoeutectic” Al-40Zn-5Si alloys were mainly related to the P impurity content. A small minority of primary Si particles were found during the whole solidification process of the high-purity Al-40Zn-5Si alloy without P impurities, while a large number of primary Si particles were precipitated continuously at the front of α-Al dendrites in the high-purity Al-40Zn-5Si alloy with the addition of 20ppm P, which may have been caused by the fact that AlP particles can act as the heterogeneous nucleation sites of primary Si particles by a small undercooling in P-impurity-containing alloys.

show abstract

First-principle study of the AlP/Si interfacial adhesion

Cited by 17 publications

References 16 publications

Characterizing the ZrC(111)/c-ZrO2(111) Hetero-Ceramic Interface: First Principles DFT and Atomistic Thermodynamic Modeling

Characterizing the ZrC(111)/c-ZrO2(111) Hetero-Ceramic Interface: First Principles DFT and Atomistic Thermodynamic Modeling

First principles calculations of solid–solid interfaces: an application to conversion materials for lithium-ion batteries

Effect of Si and P Content on the Si Phase and Solidification Behavior of Al-40Zn-xSi Alloys Using Synchrotron Radiation Real-Time Imaging

Contact Info

Product

Resources

About