Multiple lattice inversion approach to interatomic potentials for compound semiconductors

Cai, Jun; Hu, Xiaoyan; Chen, Nan‐Xian

doi:10.1016/j.jpcs.2005.04.006

Cited by 26 publications

(11 citation statements)

References 26 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…47 In the case of the bond-order potential, the additional electron counting potential even stabilizes the c(4 × 4) reconstruction under the most As-rich conditions, 47,61 in agreement with DFT. 64 The large number of interatomic potentials developed for GaAs, 1,38,[49][50][51]53,[56][57][58][59]61,[65][66][67][68][69] which exceeds the number reviewed above, attests to the difficulty of accurately describing a wide range of physical properties within a single potential. As discussed above, this difficulty seems especially prevalent at surfaces.…”

Section: Introductionmentioning

confidence: 99%

Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties

et al. 2011

View full text Add to dashboard Cite

We employ atomic-scale simulation methods to investigate bulk and surface properties of an analytic TersoffAbell type potential for describing interatomic interactions in GaAs. The potential is a modified form of that proposed by Albe and colleagues [Phys. Rev. B 66, 035205 (2002)] in which the cut-off parameters for the As-As interaction have been shortened. With this modification, many bulk properties predicted by the potential for solid GaAs are the same as those in the original potential, but properties of the GaAs(001) surface better match results from first-principles calculations with density-functional theory (DFT). We tested the ability of the potential to reproduce the phonon dispersion and heat capacity of bulk solid GaAs by comparing it to experiment and the overall agreement is good. In the modified potential, the GaAs(001) β2(2 × 4) reconstruction is favored under As-rich growth conditions in agreement with DFT calculations. Additionally, the binding energies and diffusion barriers for a Ga adatom on the β2(2 × 4) reconstruction generally match results from DFT calculations. These studies indicate that the potential is suitable for investigating aspects of GaAs(001) homoepitaxy.

show abstract

Section: Introductionmentioning

confidence: 99%

Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties

et al. 2011

View full text Add to dashboard Cite

show abstract

“…What follows was the theory of lattice inversion 21,32 . Considering the contributions of pair potential to energy, the cohesive energy, E ( x ), can be written as:

\begin{equation}E(x) = \frac{1}{2}\sum_{{{{\bf r}}}_{ij} \ne 0} {\Phi ({{{\bf r}}}_{ij})} ,\end{equation}

where Φ ( r ij ) is the pair potential, x is the distance of nearest atoms in crystals, and r ij is the lattice constant vector.…”

Section: Theory and Calculation Detailsmentioning

confidence: 99%

An ab initio simulation on electron beam physical vapor deposition of Gd₂Zr₂O₇ coating by density functional theory and kinetic Monte Carlo

Fan

Gao

et al. 2023

J Am Ceram Soc.

View full text Add to dashboard Cite

Without any experimental inputs, the electron beam physical vapor deposition (EB‐PVD) of Gd2Zr2O7 with much potential for thermal barrier coatings was investigated by use of the kinetic Monte Carlo, after fitting the potential function using lattice inversion method and “coarse‐grained” mapping on the cohesive energy calculated by density functional theory, to reveal the effect of critical processing parameters of EB‐PVD on the microstructures and porosity of the deposited coating, for example, substrate temperature, deposition rate and incident angle. Based on the lower energy barrier calculated by a nudged elastic band, intra‐layer diffusion is easier than interlayer diffusion, attributed to the fewer bonds in the former. Furthermore, the porosity of the coating decreases with the increase of temperature or decrease of deposition rate, with the gradual disappearing large gaps among columnar crystals and filled pores, because of the increase of transition probability and transition times. With the decreasing incident angle, the area of the shadow zone decreases and less particles can be blocked by previously deposited ones, making the columnar crystals disappear gradually, with more like laminated structures.

show abstract

“…The lattice inversion potentials are constructed such that the interatomic potentials can be derived from the cohesive energy curve accurately with only moderate computational cost. In the past years, Chen-Mobius lattice inverse formulas for many different structures have been derived [6][7][8][9] .…”

Section: Chen-mobius Lattice Inversion Potentialmentioning

confidence: 99%

Development and Application of Chen-Mobius Lattice Inversion Potential for Pd-Au Alloy

Duan

Chen

Kapur³

et al. 2011

MRS Proc.

View full text Add to dashboard Cite

Bimetallic Pd-Au nanoparticles have received much attention due to their potential applications in catalysis. We have developed a Pd-Au alloy potential based on Chen-Mobius lattice inversion method and applied it to the investigation of the melting of Pd-Au binary nanoparticles via molecular dynamics simulations. Our simulation results show the particle size dependence of the melting point and an enrichment of Au atoms to the surface near melting temperature.

show abstract

Multiple lattice inversion approach to interatomic potentials for compound semiconductors

Cited by 26 publications

References 26 publications

Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties

Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties

An ab initio simulation on electron beam physical vapor deposition of Gd₂Zr₂O₇ coating by density functional theory and kinetic Monte Carlo

Development and Application of Chen-Mobius Lattice Inversion Potential for Pd-Au Alloy

Contact Info

Product

Resources

About

Multiple lattice inversion approach to interatomic potentials for compound semiconductors

Cited by 26 publications

References 26 publications

Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties

Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties

An ab initio simulation on electron beam physical vapor deposition of Gd2Zr2O7 coating by density functional theory and kinetic Monte Carlo

Development and Application of Chen-Mobius Lattice Inversion Potential for Pd-Au Alloy

Contact Info

Product

Resources

About

An ab initio simulation on electron beam physical vapor deposition of Gd₂Zr₂O₇ coating by density functional theory and kinetic Monte Carlo