Thermophysical properties and atomic structure of liquid Si-Ge alloys

Wang, Q.; Chang, Jiang; Wang, H.P.

doi:10.1016/j.matchemphys.2018.09.043

Cited by 10 publications

(8 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Figure 2(a) shows the comparison of the density anomaly loci (and stability limits) obtained from the present work with that obtained from previous simulation [12,28,[57][58][59] and experiment [60,61]. For the TMD the present results are in agreement with those obtained by Vasisht et al [12], Beaucage and Mousseau [57] and Singh et al [28] (who used the same SW potential as applied here).…”

Section: Comparison To Previous Worksupporting

confidence: 89%

See 1 more Smart Citation

Thermodynamic anomalies in silicon and the relationship to the phase diagram

Fijan

Wilson

2021

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

The evolution of thermodynamic anomalies are investigated in the pressure–temperature (pT) plane for silicon using the well-established Stillinger–Weber potential. Anomalies are observed in the density, compressibility and heat capacity. The relationships between them and with the liquid stability limit are investigated and related to the known thermodynamic constraints. The investigations are extended into the deeply supercooled regime using replica exchange techniques. Thermodynamic arguments are presented to justify the extension to low temperature, although a region of phase space is found to remain inaccessible due to unsuppressible crystallisation. The locus corresponding to the temperature of minimum compressibility is shown to display a characteristic ‘S’-shape in the pT projection which appears correlated with the underlying crystalline phase diagram. The progression of the anomalies is compared to the known underlying phase diagrams for both the crystal/liquid and amorphous/liquid states. The locations of the anomalies are also compared to those obtained from previous simulation work and (limited) experimental observations.

show abstract

Section: Comparison To Previous Worksupporting

confidence: 89%

“…obtained by Wang et al (calculated using a modified SW potential) is suppressed by ΔT ∼ 400 K [58]. In that case the original SW potential was modified by using a smaller value for the parameter, σ, taking σ = 2.0618…”

Section: Comparison To Previous Workmentioning

confidence: 99%

Thermodynamic anomalies in silicon and the relationship to the phase diagram

Fijan

Wilson

2021

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

show abstract

“…An ab initio molecular dynamics (MD) study of the electronic structure and properties of liquid Si0.5Ge0.5 showed the alloy has a predominantly random structural arrangement of Si and Ge with a slight preference for Si-Si and Ge-Ge bonds, and exhibits metallic conductivity characteristics [25]. A recent MD study of the thermophysical properties and atomic structure of Si-Ge melts predicts some development in structural ordering during cooling from the stable liquid into the supercooled regime [26].…”

Section: Introductionmentioning

confidence: 99%

Structure of levitated Si–Ge melts studied by high-energy x-ray diffraction in combination with reverse Monte Carlo simulations

Pozdnyakova¹,

Roik²,

Drewitt³

et al. 2021

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

The short-range order in liquid Si, Ge and binary Six-Ge1-x alloys (x = 0.25, 0.50, 0.75) was studied by x-ray diffraction and reverse Monte Carlo simulations. Experiments were performed in the normal and supercooled liquid states by using the containerless technique of aerodynamic levitation with CO2 laser heating, enabling deeper supercooling of liquid Si and Si-Ge alloys than that previously reported. The local atomic structure of liquid Si and Ge is found to resemble the β-tin structure. The first coordination numbers of about 6 for all compositions are found to be independent of temperature indicating the supercooled liquids studied retain this high-density liquid (HDL) structure. However, there is evidence of developing local tetrahedral ordering, as manifested by a shoulder on the right side of the first peak in S(Q) which becomes more prominent with increasing supercooling. This result is potentially indicative of a continuous transition from the stable HDL β-tin (high pressure) phase, towards a metastable low-density liquid (LDL) phase, reminiscent of the diamond (ambient pressure) structure.

show abstract

“…In view of these results, we chose Gilmer and Grabow mixing rules, [36] since they are more consistent with the standard combination rules in binary systems, [53] and they have been commonly employed in the literature. [37,38,[54][55][56]…”

Section: Selection Of the Interatomic Potentials For Si-gementioning

confidence: 99%

Concurrent Characterization of Surface Diffusion and Intermixing of Ge on Si: A Classical Molecular Dynamics Study

Martín‐Encinar

Marqués

Santos

et al. 2023

Advcd Theory and Sims

View full text Add to dashboard Cite

The surface diffusion and intermixing of Ge ad-atoms over Si (001) 2 × 1 substrates using classical molecular dynamics (CMD) simulations are characterized here. Several interatomic potentials, parametrizations, and parameter mixing rules are contemplated. A novel simulation scheme is devised to characterize the effective frequency of surface diffusion and intermixing events overcoming the inherent difficulties related to their interdependency in heteroepitaxial systems. The effective energy barriers of these events encompass different atomistic mechanisms weighted by their occurrence probabilities. The overall description of surface diffusion and intermixing based on Stillinger-Weber (SW) potential is in agreement with ab initio calculations and experimental observations, though some atomistic details differ. This study is extended to Si(001) substrates with stressed Ge monolayers grown on top. It is found that Ge ad-atom dynamics is accelerated with respect to the case of the pure Si substrate and that diffusion across dimer rows is mainly mediated by the atomic exchange of the Ge ad-atom with a Ge atom on the surface.

show abstract

Thermophysical properties and atomic structure of liquid Si-Ge alloys

Cited by 10 publications

References 33 publications

Thermodynamic anomalies in silicon and the relationship to the phase diagram

Thermodynamic anomalies in silicon and the relationship to the phase diagram

Structure of levitated Si–Ge melts studied by high-energy x-ray diffraction in combination with reverse Monte Carlo simulations

Concurrent Characterization of Surface Diffusion and Intermixing of Ge on Si: A Classical Molecular Dynamics Study

Contact Info

Product

Resources

About