Publisher's Note: Stillinger-Weber potential for the II-VI elements Zn-Cd-Hg-S-Se-Te [Phys. Rev. B<b>88</b>, 085309 (2013)]

Zhou, X. W.; Ward, Donald K.; Martin, James E.; Swol, Frank B. van; Cruz‐Campa, Jose Luis; Zubía, David

doi:10.1103/physrevb.88.199902

Cited by 10 publications

(9 citation statements)

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“…The E v of CdSe, CdS, ZnSe, and ZnS were calculated by LAMMPS code 40 using the CdTeZnSeHgS0 potential function (see Experimental and Computational Methods). 42 Table S1 shows the calculated E v of CdSe (Cd: 3.9 eV, Se: 4−5 eV), CdS (Cd: 4.4 eV, S: 5.5−5.5 eV), ZnSe (Zn: 3.3−3.6 eV, Se: 4−5 eV), and ZnS (Zn: 3−3.6 eV, S: 3−8.5 eV) at room temperature. The values of E A are higher than that of its corresponding E v for all of the components in the as-fabricated QDs.…”

Section: Resultsmentioning

confidence: 99%

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Morphology Evolution of Gradient-Alloyed Cd_xZn_1–xSe_yS_1–y@ZnS Core–Shell Quantum Dots during Transmission Electron Microscopy Determination: A Route to Illustrate Strain Effects

Tang

Huang

et al. 2018

J. Phys. Chem. C

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In this work, we reported the morphology evolution (formation of voids & size reduction) of gradient-alloyed Cd x Zn1–x Se y S1–y @ZnS quantum dots under electron irradiation during transmission electron microscopy observation. By investigating the correlations between shell gradients and morphology evolution, the formation of voids can be explained by the continuous electron irradiation-induced atomic movement under interfacial strain. On the other hand, the size reduction can be attributed to the elastic scattering-enabled sputtering of surface atoms. The as-formed voids of Cd x Zn1–x Se y S1–y @ZnS quantum dots with CdS-rich cores are much larger than those of ZnSe-rich ones, and the sizes of voids decreased with the increasing of shell thickness. The comparison of the morphology evolution of Cd x Zn1–x Se y S1–y @ZnS core–shell quantum dots with different composition gradients demonstrated that the size and shape of as-formed voids illustrate the strain characteristics of shell gradient. This provides a guideline to understand the strain effects in gradient-alloyed core–shell quantum dots through transmission electron microscopy measurement. We believe the deep insights into gradient-alloyed Cd x Zn1–x Se y S1–y @ZnS core–shell quantum dots would push forward their optimization toward commercialized light-emitting technology.

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Section: Resultsmentioning

confidence: 99%

“…40 The Stillinger−Weber potential was empirically designed to give the lowest energy for tetrahedrally bonded structures, 41 and the CdTeZnSeHgS0 potential was applied to model the atomic interactions. 42 The key parameter and simulation results are summarized in Table S1.…”

Section: Introductionmentioning

confidence: 99%

Morphology Evolution of Gradient-Alloyed Cd_xZn_1–xSe_yS_1–y@ZnS Core–Shell Quantum Dots during Transmission Electron Microscopy Determination: A Route to Illustrate Strain Effects

Tang

Huang

et al. 2018

J. Phys. Chem. C

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“…LAMMPS 6,7 is used for all MD simulations under periodic boundary conditions and a zero pressure NPT (constant number of atoms, pressure, and temperature) Nosè-Hoover 8,9,10 thermostat/barostat. The interatomic forces are defined by the Stillinger-Weber (SW) potential format 11 due to its easy parameterization for specific materials 12 . Such simple potentials may not predict precisely the diffusion properties seen in experiments; however, our intent is to identify a method to extract accurate diffusion properties from a given potential.…”

Section: Methodsmentioning

confidence: 99%

Molecular dynamics simulations of substitutional diffusion

Zhou

Jones

Gruber

2017

Computational Materials Science

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In atomistic simulations, diffusion energy barriers are usually calculated for each atomic jump path using a nudged elastic band method. Practical materials often involve thousands of distinct atomic jump paths that are not known a priori. Hence, it is often preferred to determine an overall diffusion energy barrier and an overall pre-exponential factor from the Arrhenius equation constructed through molecular dynamics simulations of mean square displacement of the diffusion species at different temperatures. This approach has been well established for interstitial diffusion, but not for substitutional diffusion at the same confidence. Using In 0.1 Ga 0.9 N as an example, we have identified conditions where molecular dynamics simulations can be used to calculate highly converged Arrhenius plots for substitutional alloys. This may enable many complex diffusion problems to be easily and reliably studied in the future using molecular dynamics, provided that moderate computing resources are available. I. INTRODUCTION As the most pervasive rate-limiting mechanism, diffusion impacts almost all the kinetic problems of materials. In the past, theoretical studies of diffusion are usually done through the calculations of the state transition energy barriers for each atomic jump path using molecular statics (MS) simulations in combination with a nudged elastic band method 1,2,3. The problem is that practical materials often involve thousands or more distinct atomic jumps that are not known a priori. It is also unclear as how a large multitude of distinct diffusion energy barriers relate to

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“…In this work, we use quantities obtained from first-principles calculations to parameterize an empirical potential for phosphorene, which is a usual strategy and has been applied to investigate thermal transport in various materials [15][16][17]. Specifically, the well-established Stillinger-Weber (SW) potential [18] is used as the prototype for fitting, due to its simple form and wide applications [17,19,20]. The parameterized potential well reproduces the crystal structure, cohesive energy and phonon dispersion of phosphorene predicted by first-principles calculations.…”

Section: Introductionmentioning

confidence: 99%

Direction dependent thermal conductivity of monolayer phosphorene: Parameterization of Stillinger-Weber potential and molecular dynamics study

Zhu

Cai

et al. 2015

Journal of Applied Physics

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Publisher's Note: Stillinger-Weber potential for the II-VI elements Zn-Cd-Hg-S-Se-Te [Phys. Rev. B88, 085309 (2013)]

Cited by 10 publications

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Morphology Evolution of Gradient-Alloyed Cd_xZn_1–xSe_yS_1–y@ZnS Core–Shell Quantum Dots during Transmission Electron Microscopy Determination: A Route to Illustrate Strain Effects

Morphology Evolution of Gradient-Alloyed Cd_xZn_1–xSe_yS_1–y@ZnS Core–Shell Quantum Dots during Transmission Electron Microscopy Determination: A Route to Illustrate Strain Effects

Molecular dynamics simulations of substitutional diffusion

Direction dependent thermal conductivity of monolayer phosphorene: Parameterization of Stillinger-Weber potential and molecular dynamics study

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Publisher's Note: Stillinger-Weber potential for the II-VI elements Zn-Cd-Hg-S-Se-Te [Phys. Rev. B88, 085309 (2013)]

Cited by 10 publications

References 0 publications

Morphology Evolution of Gradient-Alloyed CdxZn1–xSeyS1–y@ZnS Core–Shell Quantum Dots during Transmission Electron Microscopy Determination: A Route to Illustrate Strain Effects

Morphology Evolution of Gradient-Alloyed CdxZn1–xSeyS1–y@ZnS Core–Shell Quantum Dots during Transmission Electron Microscopy Determination: A Route to Illustrate Strain Effects

Molecular dynamics simulations of substitutional diffusion

Direction dependent thermal conductivity of monolayer phosphorene: Parameterization of Stillinger-Weber potential and molecular dynamics study

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Morphology Evolution of Gradient-Alloyed Cd_xZn_1–xSe_yS_1–y@ZnS Core–Shell Quantum Dots during Transmission Electron Microscopy Determination: A Route to Illustrate Strain Effects

Morphology Evolution of Gradient-Alloyed Cd_xZn_1–xSe_yS_1–y@ZnS Core–Shell Quantum Dots during Transmission Electron Microscopy Determination: A Route to Illustrate Strain Effects