Thermal conductivity of porous polycrystalline PbTe

The efficiency of thermoelectric materials is enhanced by lowering their thermal conductivity. At intermediate temperatures, PbTe is one of the most promising materials. Grain boundaries can lower its inherently low thermal conductivity by scattering and confining phonons. Using a phase-field model parametrized by molecular dynamics, we find that in the porous material the thermal conductivity of PbTe is reduced by up to 35 % at low temperatures. We observe that a phase transition at a finite density of voids governs the kinetics of impeding grain growth by Zener pinning.

• Publication year

  2020

• Venue

  arXiv: Mesoscale and Nanoscale Physics

• Publication date

  2020-04-15

• Fields of study

  Materials Science, Physics

• Identifiers
  DOI 10.1103/PHYSREVMATERIALS.5.014604arXiv 2004.07076
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Phase field modeling of stressed grain growth: Effect of inclination and misorientation dependence of grain boundary energy

  2019cited by this paper
• Effect of intrinsic defects on the thermal conductivity of PbTe from classical molecular dynamics simulations

  2018cited by this paper
• Thermoelectric generators: A review of applications

  2017cited by this paper
• Ultra-large-scale phase-field simulation study of ideal grain growth

  2017cited by this paper
• Grain coarsening in two-dimensional phase-field models with an orientation field.

  2017cited by this paper
• A phase-field modeling of void swelling in the Austenitic stainless steel

  2016cited by this paper
• Validation of a novel higher-order multi-phase-field model for grain-growth simulations using anisotropic grain-boundary properties

  2016cited by this paper
• Thermoelectric properties of spark plasma sintered lead telluride nanocubes

  2015cited by this paper
• Ab initio study of intrinsic point defects in PbTe: an insight into phase stability

  2015cited by this paper
• Interfacial reactions between PbTe-based thermoelectric materials and Cu and Ag bonding materials

  2015cited by this paper
• The role of point defects in PbS, PbSe and PbTe: a first principles study

  2015cited by this paper
• The panoscopic approach to high performance thermoelectrics

  2014cited by this paper
• Grain boundary energy function for fcc metals

  2014cited by this paper
• Grain growth and structural relaxation of nanocrystalline Bi2Te3

  2014cited by this paper
• Resonant nature of intrinsic defect energy levels in PbTe revealed by infrared photoreflectance spectroscopy

  2014cited by this paper
• The Effect of Grain Size and Density on the Thermoelectric Properties of Bi2Te3-PbTe Compounds

  2013cited by this paper
• Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries in α -Fe

  2012cited by this paper
• I and J

  2012cited by this paper
• Thermoelectric Properties of Fine-Grained PbTe Bulk Materials Fabricated by Cryomilling and Spark Plasma Sintering

  2011cited by this paper
• Phase-field modeling of void evolution and swelling in materials under irradiation

  2011cited by this paper
• Fabrication of porous nanostructured lead chalcogenide semiconductors for modern thermoelectric and optoelectronic applications

  2011cited by this paper
• Thermodynamics of void nucleation in nanoparticles

  2011cited by this paper
• Grain boundary segregation in metals

  2010cited by this paper
• How Grain Growth Stops: A Mechanism for Grain-Growth Stagnation in Pure Materials

  2010cited by this paper
• Efficient Annealing of Radiation Damage Near Grain Boundaries via Interstitial Emission

  2010cited by this paper
• Polymorphism, crystal nucleation and growth in the phase-field crystal model in 2D and 3D

  2010cited by this paper
• Magnetic Materials: Frontmatter

  2010cited by this paper
• Phase-field models in materials science

  2009cited by this paper
• Void nucleation and growth in irradiated polycrystalline metals: a phase-field model

  2009cited by this paper
• New Directions for Low‐Dimensional Thermoelectric Materials

  2007cited by this paper
• Computing the mobility of grain boundaries

  2006cited by this paper
• Computer simulations of two-dimensional and three-dimensional ideal grain growth.

  2006cited by this paper
• Suppression of intermediate phase nucleation in binary couples with metastable solubility

  2004cited by this paper
• Recrystallization and Grain Growth

  2004cited by this paper
• Interfacial thermal resistance in nanocrystalline yttria-stabilized zirconia

  2002cited by this paper
• Comparison of atomic-level simulation methods for computing thermal conductivity

  2002cited by this paper
• The diffusion of vacancies near a diamond (001) surface

  2002cited by this paper
• Preparation of sintered degenerate n-type PbTe with a small grain size and its thermoelectric properties

  2002cited by this paper
• Grain size effect on thermoelectric properties of PbTe prepared by spark plasma sintering

  2001cited by this paper
• Grain Boundary Migration in Metals: Thermodynamics, Kinetics, Applications, Second Edition

  1999cited by this paper
• Grain boundary migration in metals : thermodynamics, kinetics, applications

  1999cited by this paper
• Nucleation barrier of voids and dislocation loops in silicon

  1997cited by this paper
• A unified theory of recovery, recrystallization and grain growth, based on the stability and growth of cellular microstructures—I. The basic model

  1997cited by this paper
• Recrystallization and Related Annealing Phenomena

  1995cited by this paper
• Diffusion and interactions of point defects in silicon: molecular dynamics simulations

  1995cited by this paper
• Segregation to boundaries and interfaces in solids

  1995cited by this paper
• Anharmonic decay and the propagation of phonons in an isotopically pure crystal at low temperatures: Application to dark-matter detection.

  1993cited by this paper
• Fast parallel algorithms for short-range molecular dynamics

  1993cited by this paper
• First-principles calculations of self-diffusion constants in silicon.

  1993cited by this paper
• Voronoi diagrams—a survey of a fundamental geometric data structure

  1991cited by this paper
• Erratum: Suppression of crystal nucleation in amorphous layers with sharp concentration gradients [Phys. Rev. Lett. 64, 1533 (1990)]

  1990cited by this paper
• Nonstoichiometry and Point Defects in PbTe

  1988cited by this paper
• A microscopic theory for antiphase boundary motion and its application to antiphase domain coasening

  1979cited by this paper
• Recrystallization and grain growth in titanium: I. characterization of the structure

  1972cited by this paper
• Handbook of Chemistry and Physics

  1970cited by this paper
• On the theory of normal and abnormal grain growth

  1965cited by this paper
• Free Energy of a Nonuniform System. I. Interfacial Free Energy

  1958cited by this paper
• Dislocation Models of Crystal Grain Boundaries

  1950cited by this paper
• Theory of Growth of Spherical Precipitates from Solid Solution

  1949cited by this paper

• Temperature Dependence of Lattice Thermal Conductivity in Bulk and Nanostructures of Lead Telluride (PbTe)

  2025cites this paper