Empirical potential description of energetics and thermodynamic properties in expanded-volume silicon clathrates

Koji Moriguchi, Shinji Munetoh, Akira Shintani, Teruaki Motooka

Research output: Contribution to journalArticle

42 Citations (Scopus)

Abstract

Energetics and thermodynamic properties of some expanded-volume silicons have been investigated using an empirical bond-order potential developed by Tersoff. For the most important silicon clathrate networks (formula presented) and (formula presented) we report on their elastic properties, vibrational properties, thermodynamic properties (free energy, entropy, heat capacity, and melting temperature), and the formation energies of vacancy, using the harmonic approximation and/or molecular-dynamics simulations. In order to illustrate relations between energetics and geometrical properties in expanded-volume silicons, we have calculated optimized geometries and energetics for more than 60 kinds of silisils, “zeolite without oxygen,” introduced by the Arizona State University group. A simple relation between cohesive energies and geometrical properties is found in these systems. It is also found that bulk moduli in these structures strongly depend on the density (or the atomic volume) and a simple theory deduced from the pseudopotential total-energy formalism by Lam et al. [Phys. Rev. B 35, 9190 (1987)] holds in the relation between them.

Original languageEnglish
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume64
Issue number19
DOIs
Publication statusPublished - Jan 1 2001
Externally publishedYes

Fingerprint

clathrates
Silicon
Thermodynamic properties
thermodynamic properties
silicon
Zeolites
Free energy
Specific heat
Vacancies
Melting point
Molecular dynamics
energy of formation
Entropy
Elastic moduli
bulk modulus
Oxygen
pseudopotentials
Geometry
elastic properties
free energy

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Empirical potential description of energetics and thermodynamic properties in expanded-volume silicon clathrates. / Moriguchi, Koji; Munetoh, Shinji; Shintani, Akira; Motooka, Teruaki.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 64, No. 19, 01.01.2001.

Research output: Contribution to journalArticle

@article{3941b731c266497484b4b4710d4c2f74,
title = "Empirical potential description of energetics and thermodynamic properties in expanded-volume silicon clathrates",
abstract = "Energetics and thermodynamic properties of some expanded-volume silicons have been investigated using an empirical bond-order potential developed by Tersoff. For the most important silicon clathrate networks (formula presented) and (formula presented) we report on their elastic properties, vibrational properties, thermodynamic properties (free energy, entropy, heat capacity, and melting temperature), and the formation energies of vacancy, using the harmonic approximation and/or molecular-dynamics simulations. In order to illustrate relations between energetics and geometrical properties in expanded-volume silicons, we have calculated optimized geometries and energetics for more than 60 kinds of silisils, “zeolite without oxygen,” introduced by the Arizona State University group. A simple relation between cohesive energies and geometrical properties is found in these systems. It is also found that bulk moduli in these structures strongly depend on the density (or the atomic volume) and a simple theory deduced from the pseudopotential total-energy formalism by Lam et al. [Phys. Rev. B 35, 9190 (1987)] holds in the relation between them.",
author = "Koji Moriguchi and Shinji Munetoh and Akira Shintani and Teruaki Motooka",
year = "2001",
month = "1",
day = "1",
doi = "10.1103/PhysRevB.64.195409",
language = "English",
volume = "64",
journal = "Physical Review B - Condensed Matter and Materials Physics",
issn = "1098-0121",
publisher = "American Physical Society",
number = "19",

}

TY - JOUR

T1 - Empirical potential description of energetics and thermodynamic properties in expanded-volume silicon clathrates

AU - Moriguchi, Koji

AU - Munetoh, Shinji

AU - Shintani, Akira

AU - Motooka, Teruaki

PY - 2001/1/1

Y1 - 2001/1/1

N2 - Energetics and thermodynamic properties of some expanded-volume silicons have been investigated using an empirical bond-order potential developed by Tersoff. For the most important silicon clathrate networks (formula presented) and (formula presented) we report on their elastic properties, vibrational properties, thermodynamic properties (free energy, entropy, heat capacity, and melting temperature), and the formation energies of vacancy, using the harmonic approximation and/or molecular-dynamics simulations. In order to illustrate relations between energetics and geometrical properties in expanded-volume silicons, we have calculated optimized geometries and energetics for more than 60 kinds of silisils, “zeolite without oxygen,” introduced by the Arizona State University group. A simple relation between cohesive energies and geometrical properties is found in these systems. It is also found that bulk moduli in these structures strongly depend on the density (or the atomic volume) and a simple theory deduced from the pseudopotential total-energy formalism by Lam et al. [Phys. Rev. B 35, 9190 (1987)] holds in the relation between them.

AB - Energetics and thermodynamic properties of some expanded-volume silicons have been investigated using an empirical bond-order potential developed by Tersoff. For the most important silicon clathrate networks (formula presented) and (formula presented) we report on their elastic properties, vibrational properties, thermodynamic properties (free energy, entropy, heat capacity, and melting temperature), and the formation energies of vacancy, using the harmonic approximation and/or molecular-dynamics simulations. In order to illustrate relations between energetics and geometrical properties in expanded-volume silicons, we have calculated optimized geometries and energetics for more than 60 kinds of silisils, “zeolite without oxygen,” introduced by the Arizona State University group. A simple relation between cohesive energies and geometrical properties is found in these systems. It is also found that bulk moduli in these structures strongly depend on the density (or the atomic volume) and a simple theory deduced from the pseudopotential total-energy formalism by Lam et al. [Phys. Rev. B 35, 9190 (1987)] holds in the relation between them.

UR - http://www.scopus.com/inward/record.url?scp=0035891199&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0035891199&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.64.195409

DO - 10.1103/PhysRevB.64.195409

M3 - Article

AN - SCOPUS:0035891199

VL - 64

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

SN - 1098-0121

IS - 19

ER -