Dynamics and diffusion mechanism of low-density liquid silicon

Shen, B.; Wang, Z. Y.; Dong, F.; Guo, Y. R.; Zhang, R. J.; Zheng, Y. X.; Wang, S. Y.; Wang, C. Z.; Ho, K. M.; Chen, L. Y.

doi:10.1021/acs.jpcb.5b09138

Title: Dynamics and diffusion mechanism of low-density liquid silicon

Full Record
Other Related Research

Abstract

A first-order phase transition from a high-density liquid to a low-density liquid has been proposed to explain the various thermodynamic anomies of water. It also has been proposed that such liquid–liquid phase transition would exist in supercooled silicon. Computer simulation studies show that, across the transition, the diffusivity drops roughly 2 orders of magnitude, and the structures exhibit considerable tetrahedral ordering. The resulting phase is a highly viscous, low-density liquid silicon. Investigations on the atomic diffusion of such a novel form of liquid silicon are of high interest. Here we report such diffusion results from molecular dynamics simulations using the classical Stillinger–Weber (SW) potential of silicon. We show that the atomic diffusion of the low-density liquid is highly correlated with local tetrahedral geometries. We also show that atoms diffuse through hopping processes within short ranges, which gradually accumulate to an overall random motion for long ranges as in normal liquids. There is a close relationship between dynamical heterogeneity and hopping process. We point out that the above diffusion mechanism is closely related to the strong directional bonding nature of the distorted tetrahedral network. Here, our work offers new insights into the complex behavior of the highly viscous low density liquidmore »« less

Authors:

Shen, B. ^[1]; Wang, Z. Y. ^[2]; Dong, F. ^[2]; Guo, Y. R. ^[2]; Zhang, R. J. ^[2]; Zheng, Y. X. ^[2]; Wang, S. Y. ^[3]; Wang, C. Z. ^[4]; Ho, K. M. ^[4]; Chen, L. Y. ^[2]

Fudan Univ., Shanghai (China); Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
Fudan Univ., Shanghai (China)
Fudan Univ., Shanghai (China); Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States); Key Lab. for Information Science of Electromagnetic Waves (MoE), Shanghai (China)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

Publication Date:: Thu Nov 05 00:00:00 EST 2015

Research Org.:: Ames Lab., Ames, IA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1244421

Report Number(s):: IS-J-8887
Journal ID: ISSN 1520-6106

Grant/Contract Number:: 2010CB933703; 2012CB934303; 11374055; 61427815; AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

Additional Journal Information:: Journal Volume: 119; Journal Issue: 47; Journal ID: ISSN 1520-6106

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Shen, B., Wang, Z. Y., Dong, F., Guo, Y. R., Zhang, R. J., Zheng, Y. X., Wang, S. Y., Wang, C. Z., Ho, K. M., and Chen, L. Y. Dynamics and diffusion mechanism of low-density liquid silicon.  United States: N. p., 2015. 
Web.  doi:10.1021/acs.jpcb.5b09138.

Copy to clipboard


                    Shen, B., Wang, Z. Y., Dong, F., Guo, Y. R., Zhang, R. J., Zheng, Y. X., Wang, S. Y., Wang, C. Z., Ho, K. M., & Chen, L. Y. Dynamics and diffusion mechanism of low-density liquid silicon.  United States.  https://doi.org/10.1021/acs.jpcb.5b09138

Copy to clipboard


                    Shen, B., Wang, Z. Y., Dong, F., Guo, Y. R., Zhang, R. J., Zheng, Y. X., Wang, S. Y., Wang, C. Z., Ho, K. M., and Chen, L. Y. Thu .  
"Dynamics and diffusion mechanism of low-density liquid silicon".  United States.  https://doi.org/10.1021/acs.jpcb.5b09138.  https://www.osti.gov/servlets/purl/1244421.

Copy to clipboard


                    
@article{osti_1244421,

  title        = {Dynamics and diffusion mechanism of low-density liquid silicon},

  author       = {Shen, B. and Wang, Z. Y. and Dong, F. and Guo, Y. R. and Zhang, R. J. and Zheng, Y. X. and Wang, S. Y. and Wang, C. Z. and Ho, K. M. and Chen, L. Y.},

  abstractNote = {A first-order phase transition from a high-density liquid to a low-density liquid has been proposed to explain the various thermodynamic anomies of water. It also has been proposed that such liquid–liquid phase transition would exist in supercooled silicon. Computer simulation studies show that, across the transition, the diffusivity drops roughly 2 orders of magnitude, and the structures exhibit considerable tetrahedral ordering. The resulting phase is a highly viscous, low-density liquid silicon. Investigations on the atomic diffusion of such a novel form of liquid silicon are of high interest. Here we report such diffusion results from molecular dynamics simulations using the classical Stillinger–Weber (SW) potential of silicon. We show that the atomic diffusion of the low-density liquid is highly correlated with local tetrahedral geometries. We also show that atoms diffuse through hopping processes within short ranges, which gradually accumulate to an overall random motion for long ranges as in normal liquids. There is a close relationship between dynamical heterogeneity and hopping process. We point out that the above diffusion mechanism is closely related to the strong directional bonding nature of the distorted tetrahedral network. Here, our work offers new insights into the complex behavior of the highly viscous low density liquid silicon, suggesting similar diffusion behaviors in other tetrahedral coordinated liquids that exhibit liquid–liquid phase transition such as carbon and germanium.},

  doi          = {10.1021/acs.jpcb.5b09138},

  journal      = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},

  number       = 47,

  volume       = 119,

  place        = {United States},

  year         = {Thu Nov 05 00:00:00 EST 2015},

  month        = {Thu Nov 05 00:00:00 EST 2015}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1021/acs.jpcb.5b09138

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 2 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Excess entropy and crystallization in Stillinger-Weber and Lennard-Jones fluids

Journal Article Dhabal, Debdas ; Chakravarty, Charusita ; Nguyen, Andrew Huy ; ... - Journal of Chemical Physics

Molecular dynamics simulations are used to contrast the supercooling and crystallization behaviour of monatomic liquids that exemplify the transition from simple to anomalous, tetrahedral liquids. As examples of simple fluids, we use the Lennard-Jones (LJ) liquid and a pair-dominated Stillinger-Weber liquid (SW{sub 16}). As examples of tetrahedral, water-like fluids, we use the Stillinger-Weber model with variable tetrahedrality parameterized for germanium (SW{sub 20}), silicon (SW{sub 21}), and water (SW{sub 23.15} or mW model). The thermodynamic response functions show clear qualitative differences between simple and water-like liquids. For simple liquids, the compressibility and the heat capacity remain small on isobaric cooling. Themore »« less
https://doi.org/10.1063/1.4933420
The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II

Journal Article Limmer, David T. ; Chandler, David - Journal of Chemical Physics

This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [D. T. Limmer and D. Chandler, J. Chem. Phys.135, 134503 (2011) and preprint http://arxiv.org/abs/arXiv:1107.0337 (2011)]. Low-temperature reversible free energy surfaces of several different atomistic models are computed: mW water, TIP4P/2005 water, Stillinger-Weber silicon, and ST2 water, the last of these comparing three different treatments of long-ranged forces. In each case, we show that there is one stable or metastable liquid phase, and there is an ice-likemore »« less
https://doi.org/10.1063/1.4807479
Diffusivity anomaly in modified Stillinger-Weber liquids

Journal Article Sengupta, Shiladitya ; Vasisht, Vishwas V. ; Sastry, Srikanth ; ... - Journal of Chemical Physics

By modifying the tetrahedrality (the strength of the three body interactions) in the well-known Stillinger-Weber model for silicon, we study the diffusivity of a series of model liquids as a function of tetrahedrality and temperature at fixed pressure. Previous work has shown that at constant temperature, the diffusivity exhibits a maximum as a function of tetrahedrality, which we refer to as the diffusivity anomaly, in analogy with the well-known anomaly in water upon variation of pressure at constant temperature. We explore to what extent the structural and thermodynamic changes accompanying changes in the interaction potential can help rationalize the diffusivitymore »« less
https://doi.org/10.1063/1.4862146
Evolution of short- and medium-range order in the melt-quenching amorphization of Ge₂Sb₂Te₅

Journal Article Qiao, Chong ; Guo, Y. R. ; Dong, F. ; ... - Journal of Materials Chemistry C

Phase-change memory takes advantage of the fast phase transition between amorphous and crystalline phases of phase-change materials (e.g.,Ge₂Sb₂Te₅ or GST). To date, while the “SET” process (crystallization of GST glass) has been intensively studied, studies on the “RESET” process (melt-quenching amorphization of GST) are still limited. Here, we explore the structural changes of GST upon rapid cooling by ab initio molecular dynamics simulations and atomistic cluster alignment (ACA) analysis. Different from other methods which only focus on the nearest bonding atoms, the ACA method can study both the short- and medium-range order clusters containing atoms beyond the first-neighboring shell andmore »« less
Cited by 35
https://doi.org/10.1039/C8TC00549D

Full Text Available
Molecular dynamics simulation of solid-liquid phase change process for Si

Conference Matsushita, Koichiro ; Hirano, Hiroyuki ; Ozoe, Hiroyuki

This paper presents the numerical computation of the solid-liquid phase change for silicon with the Molecular Dynamic (MD) simulation method (Haile (1992)). The Stillinger-Weber (SW) potential (Stillinger et al. (1985)) was used for this calculation. 216 molecules were located in the diamond structure at the beginning. Both the melting and the solidification processes were calculated. The cooling and the heating rates were set at the same value 46.2 [TK/s]. It was concluded that the melting temperature and the melting entropy were almost in good agreement with the experimental data, respectively. Further the result suggests that this process is the firstmore »« less

Similar Records