Phase behavior of metastable liquid silicon at negative pressure:<i>Ab initio</i>molecular dynamics

Zhao, Guolin; Yu, Yi; Yan, Jun; Ding, Mingcui; Zhao, Xian-Geng; Wang, H. Y.

doi:10.1103/physrevb.93.140203

Cited by 18 publications

(18 citation statements)

References 45 publications

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“…In the studied pressure range from −27.25 to 6.50 kbar, an obvious maximum can be observed along each ρ - T isobar line35 and in T - P phase diagram, the line of density maxima tends to pass through the LLCP, located at T c ~ 1420 ± 10 K and P c ~ −30.5 ± 1.0 kbar35, which is different from the result in ref. 17 ( T c ~ 1120 K and P c ~ 0.60 GPa).…”

Section: Resultscontrasting

confidence: 94%

“…4. The spinodals, LLCP, HDL-LDL coexistence line, and density maxima are obtained from our previous work35. The LDL-V and the HDL-V spinodals form a continuous liquid-vapor spinodal, which meets the liquid-vapor critical point at higher temperature and higher pressure (not shown here), and the LLCP seems to just be hidden, blended in with the liquid-vapour spinodal.…”

Section: Discussionmentioning

confidence: 65%

“…Based on first-principle calculations, we have studied the inherent structures of high-density liquid (HDL) and low-density liquid (LDL) Si and found that the first-order LLPT in metastable liquid Si is a transition between a sp 3 -hybridization LDL and a white-tin-like HDL34. Further, we found that the liquid-liquid critical point (LLCP) is hidden, blended in with the continuous reentrant spinodal of HDL, suggesting that the phase behaviour of metastable liquid Si tends to be a critical-point-free scenario rather than a second-critical-point one based on SW potential35. In this work, based on the prior research, we turn our attention to the relationship between structural order and water-like anomalies (including the well-known first-order LLPT) in metastable liquid silicon.…”

mentioning

confidence: 77%

“…3 in ref. 35). The second is that, although the structural anomaly region determined by S ex lies much deeper than that obtained from S 2 for the two-scale potential47, it is not necessarily the case for other systems.…”

Section: Discussionmentioning

confidence: 99%

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Relationship between structural order and water-like anomalies in metastable liquid silicon: Ab initio molecular dynamics

Gang

Yan

et al. 2017

Sci Rep

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The relationship between structural order and water-like anomalies in tetrahedral liquids is still open. Here, first-principle molecular dynamics are performed to study it in metastable liquid Si. It is found that in T-P phase diagram, there indeed exists a structural anomaly region, which encloses density anomaly but not diffusivity anomaly. This is consistent with that of SW Si and BKS SiO2 but different from that of SPC/E water. Two-body excess entropy anomaly can neither capture the diffusivity, structural, and density anomalies, as it can in a two-scale potential fluid. In structural anomaly region, tetrahedrality order qtetra (measuring the extent to which an atom and its four nearest neighbours adopt tetrahedral arrangement) and translational order ttrans (measuring the tendency of two atoms to adopt preferential separation) are not perfectly correlated, which is different from that in SW Si and renders it impossible to use the isotaxis line to quantify the degree of structural order needed for water-like anomalies to occur. Along the isotherm of critical temperature Tc, ttrans/qtetra is approximately linear with pressure. With decreasing pressure along the isotherm below Tc, ttrans/qtetra departs downward from the line, while it is the opposite case above Tc.

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Section: Resultscontrasting

confidence: 94%

Section: Discussionmentioning

confidence: 65%

mentioning

confidence: 77%

Section: Discussionmentioning

confidence: 99%

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Relationship between structural order and water-like anomalies in metastable liquid silicon: Ab initio molecular dynamics

Gang

Yan

et al. 2017

Sci Rep

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“…52 However, the classical SW potential may not reliably represent the thermodynamic properties of real silicon. Most recently, Zhao et al 53 revisited the phase behavior of doubly metastable silicon by performing ab initio MD simulations. Their results show that the LLPT line in this silicon model goes to deeply negative pressure, until it is terminated by the LLCP at the intersection with the LVS.…”

Section: Resultsmentioning

confidence: 99%

Two-structure thermodynamics for the TIP4P/2005 model of water covering supercooled and deeply stretched regions

Biddle

Singh

Sparano

et al. 2017

The Journal of Chemical Physics

132

106

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One of the most promising frameworks for understanding the anomalies of cold and supercooled water postulates the existence of two competing, interconvertible local structures. If the non-ideality in the Gibbs energy of mixing overcomes the ideal entropy of mixing of these two structures, a liquid-liquid phase transition, terminated at a liquid-liquid critical point, is predicted. Various versions of the "twostructure equation of state" (TSEOS) based on this concept have shown remarkable agreement with both experimental data for metastable, deeply supercooled water and simulations of molecular water models. However, existing TSEOSs were not designed to describe the negative pressure region and do not account for the stability limit of the liquid state with respect to the vapor. While experimental data on supercooled water at negative pressures may shed additional light on the source of the anomalies of water, such data are very limited. To fill this gap, we have analyzed simulation results for TIP4P/2005, one of the most accurate classical water models available. We have used recently published simulation data, and performed additional simulations, over a broad range of positive and negative pressures, from ambient temperature to deeply supercooled conditions. We show that, by explicitly incorporating the liquid-vapor spinodal into a TSEOS, we are able to match the simulation data for TIP4P/2005 with remarkable accuracy. In particular, this equation of state quantitatively reproduces the lines of extrema in density, isothermal compressibility, and isobaric heat capacity. Contrary to an explanation of the thermodynamic anomalies of water based on a "retracing spinodal," the liquid-vapor spinodal in the present TSEOS continues monotonically to lower pressures upon cooling, influencing but not giving rise to density extrema and other thermodynamic anomalies. Published by AIP Publishing.

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Partial core vaporization during Giant Impacts inferred from the entropy and the critical point of iron

Caracas

Soubiran

2020

Earth and Planetary Science Letters

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Phase behavior of metastable liquid silicon at negative pressure:Ab initiomolecular dynamics

Cited by 18 publications

References 45 publications

Relationship between structural order and water-like anomalies in metastable liquid silicon: Ab initio molecular dynamics

Relationship between structural order and water-like anomalies in metastable liquid silicon: Ab initio molecular dynamics

Two-structure thermodynamics for the TIP4P/2005 model of water covering supercooled and deeply stretched regions

Partial core vaporization during Giant Impacts inferred from the entropy and the critical point of iron

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