Lattice dynamics and elasticity in thermoelectric Mg2Si1-xSnx

Klobes, Benedikt; de Boor, Johannes; Alatas, Ahmet; Hu, Michael Y.; Simon, Ronnie E.; Hermann, Raphaël P.

doi:10.1103/PhysRevMaterials.3.025404

Title: Lattice dynamics and elasticity in thermoelectric ${Mg}_{2} {Si}_{1 - x} {Sn}_{x}$

Abstract

Lattice dynamics and elastic constants in Mg2Si1-xSnx were investigated using resonant ultrasound spectroscopy, Mössbauer spectroscopy, nuclear inelastic scattering, and inelastic x-ray scattering. Increasing the Sn content x results in smaller elastic constants, lower Sn specific Debye temperature, lower speed of sound, and a softening of acoustic Sn specific phonons. However, close to band convergence at about x=0.6, the shear modulus is well below the expected value, which suggests a pronounced connection between band convergence and lattice dynamics in this system. Based on the determined speed of sound and average phonon group velocity, the importance of optical phonons for lattice thermal conductivity is discussed, as the significant reduction in both velocities would yield an implausibly low lattice thermal conductivity of only about 60% of the experimental value. Sn specific thermodynamic quantities calculated from the Sn specific density of phonon states substantiate the general softening of lattice vibrations upon substitution of Si by Sn. A major contribution to the vibrational entropy is thus due to Sn specific vibrational modes. The generalized density of phonon states in Mg2Si1-xSnx derived from inelastic x-ray scattering for one composition shows that vibrational modes related to lightweight Mg and Si set in above 12.5 meV, whereas Snmore »« less

Authors:

Klobes, Benedikt ^[1]; de Boor, Johannes ^[2]; Alatas, Ahmet ^[3]; Hu, Michael Y. ^[3]; Simon, Ronnie E. ^[1]; Hermann, Raphaël P. ^[4]

Julich Research Centre (Germany). Julich Centre for Neutron Science (JCNS)
German Aerospace Center, Koln (Germany)
Argonne National Lab. (ANL), Argonne, IL (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Thu Feb 28 00:00:00 EST 2019

Research Org.:: Argonne National Laboratory (ANL), Argonne, IL (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

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

OSTI Identifier:: 1502500

Alternate Identifier(s):: OSTI ID: 1524869; OSTI ID: 1546334

Grant/Contract Number:: AC02-06CH11357; AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Volume: 3; Journal Issue: 2; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Klobes, Benedikt, de Boor, Johannes, Alatas, Ahmet, Hu, Michael Y., Simon, Ronnie E., and Hermann, Raphaël P. Lattice dynamics and elasticity in thermoelectric Mg2Si1-xSnx.  United States: N. p., 2019. 
Web.  doi:10.1103/PhysRevMaterials.3.025404.

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                    Klobes, Benedikt, de Boor, Johannes, Alatas, Ahmet, Hu, Michael Y., Simon, Ronnie E., & Hermann, Raphaël P. Lattice dynamics and elasticity in thermoelectric Mg2Si1-xSnx.  United States.  https://doi.org/10.1103/PhysRevMaterials.3.025404

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                    Klobes, Benedikt, de Boor, Johannes, Alatas, Ahmet, Hu, Michael Y., Simon, Ronnie E., and Hermann, Raphaël P. Thu .  
"Lattice dynamics and elasticity in thermoelectric Mg2Si1-xSnx".  United States.  https://doi.org/10.1103/PhysRevMaterials.3.025404.  https://www.osti.gov/servlets/purl/1502500.

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@article{osti_1502500,

  title        = {Lattice dynamics and elasticity in thermoelectric Mg2Si1-xSnx},

  author       = {Klobes, Benedikt and de Boor, Johannes and Alatas, Ahmet and Hu, Michael Y. and Simon, Ronnie E. and Hermann, Raphaël P.},

  abstractNote = {Lattice dynamics and elastic constants in Mg2Si1-xSnx were investigated using resonant ultrasound spectroscopy, Mössbauer spectroscopy, nuclear inelastic scattering, and inelastic x-ray scattering. Increasing the Sn content x results in smaller elastic constants, lower Sn specific Debye temperature, lower speed of sound, and a softening of acoustic Sn specific phonons. However, close to band convergence at about x=0.6, the shear modulus is well below the expected value, which suggests a pronounced connection between band convergence and lattice dynamics in this system. Based on the determined speed of sound and average phonon group velocity, the importance of optical phonons for lattice thermal conductivity is discussed, as the significant reduction in both velocities would yield an implausibly low lattice thermal conductivity of only about 60% of the experimental value. Sn specific thermodynamic quantities calculated from the Sn specific density of phonon states substantiate the general softening of lattice vibrations upon substitution of Si by Sn. A major contribution to the vibrational entropy is thus due to Sn specific vibrational modes. The generalized density of phonon states in Mg2Si1-xSnx derived from inelastic x-ray scattering for one composition shows that vibrational modes related to lightweight Mg and Si set in above 12.5 meV, whereas Sn specific modes are concentrated around 11 meV.},

  doi          = {10.1103/PhysRevMaterials.3.025404},

  journal      = {Physical Review Materials},

  number       = 2,

  volume       = 3,

  place        = {United States},

  year         = {Thu Feb 28 00:00:00 EST 2019},

  month        = {Thu Feb 28 00:00:00 EST 2019}

}

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Title: Lattice dynamics and elasticity in thermoelectric Mg 2 Si 1 - x Sn x

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Elastic constants and calculated lattice vibration frequencies of Mg2Sn journal, November 1966

Title: Lattice dynamics and elasticity in thermoelectric ${Mg}_{2} {Si}_{1 - x} {Sn}_{x}$

Phase formation in Mg–Sn–Si and Mg–Sn–Si–Ca alloys
journal, February 2011

Local structure of the thermoelectric material Mg2Si using XRD
journal, June 2009

High figures of merit and natural nanostructures in Mg2Si0.4Sn0.6 based thermoelectric materials
journal, September 2008

Transport and Mechanical Properties of High-ZT Mg2.08Si0.4−x Sn0.6Sb x Thermoelectric Materials
journal, December 2013

Influence of power factor enhancement on the thermoelectric figure of merit in Mg ₂ Si _0.4 Sn _0.6 based materials : Thermoelectric figure of merit in Mg
journal, May 2014

Mössbauer Spectroscopy and Transition Metal Chemistry: Fundamentals and Applications
book, January 2011

A simplified method for calculating the debye temperature from elastic constants
journal, July 1963

Fabrication and thermoelectric properties of Mg2Si1−xSnx (0≤x≤1.0) solid solutions by solid state reaction and spark plasma sintering
journal, February 2009

Ab Initio Studies of Electronic Structure, Phonon Modes, and Elastic Properties of Mg ₂ Si
journal, November 1997

Implementation of a modern resonant ultrasound spectroscopy system for the measurement of the elastic moduli of small solid specimens
journal, December 2005

Anisotropic lattice dynamics and intermediate-phase magnetism in delafossite ${CuFeO}_{2}$
journal, July 2015

Lattice Thermal Conductivity of Disordered Semiconductor Alloys at High Temperatures
journal, September 1963

Discovery of high-performance low-cost n-type Mg3Sb2-based thermoelectric materials with multi-valley conduction bands
journal, January 2017

Lattice dynamics in intermetallic Mg ₂ Ge and Mg ₂ Si
journal, November 2014

Elastic constants and calculated lattice vibration frequencies of Mg2Sn
journal, March 1967

First-principles studies of lattice dynamics and thermal properties of Mg ₂ Si _{1− x} Sn _x
journal, August 2015

Thermoelectric transport and microstructure of optimized Mg ₂ Si _0.8 Sn _0.2
journal, January 2015

Preparation of Mg2Si1−x Sn x by Induction Melting and Spark Plasma Sintering, and Thermoelectric Properties
journal, July 2010

Untersuchungen über die Verbindungen des Magnesiums mit den Elementen der IV b-Gruppe
journal, January 1941

Anharmonic properties in $M g_{2} X$ $(X = C, Si, Ge, Sn, Pb)$ from first-principles calculations
journal, August 2015

Simple view of the ${Mg}_{2} {Si}_{1 - x} {Sn}_{x}$ phonon spectrum: Sn resonances and mean field
journal, February 2015

Elastic constants and lattice vibration frequencies of Mg2Si
journal, January 1965

Effect of microstructure on the thermal conductivity of nanostructured Mg2(Si,Sn) thermoelectric alloys: An experimental and modeling approach
journal, August 2015

High thermoelectric figure of merit of Mg2Si0.55Sn0.4Ge0.05 materials doped with Bi and Sb
journal, October 2013

Elastic constants and thermodynamic properties of Mg ₂ Si _x Sn _{1− x} from first-principles calculations
journal, May 2009

Multiscale calculations of thermoelectric properties of $n$ -type Mg $_{2}$ Si $_{1 - x}$ Sn $_{x}$ solid solutions
journal, May 2012

Convergence of electronic bands for high performance bulk thermoelectrics
journal, May 2011

Six-reflection meV-monochromator for synchrotron radiation
journal, May 2011

Measuring velocity of sound with nuclear resonant inelastic x-ray scattering
journal, March 2003

New developments in fabrication of high-energy-resolution analyzers for inelastic X-ray spectroscopy
journal, March 2011

Measuring the Vibrational Density of States of Nanocrystal-Based Thin Films with Inelastic X-ray Scattering
journal, March 2018

Thermal conductivity of bulk and nanowire Mg $_{2}$ Si $_{x}$ Sn $_{1 - x}$ alloys from first principles
journal, November 2012

Convergence of Conduction Bands as a Means of Enhancing Thermoelectric Performance of $n$ -Type ${Mg}_{2} {Si}_{1 - x} {Sn}_{x}$ Solid Solutions
journal, April 2012

Thermal Resistance due to Point Defects at High Temperatures
journal, July 1960

Elasticity and magnetocaloric effect in ${MnFe}_{4} {Si}_{3}$
journal, March 2016

Elastic and vibrational properties of Mg2Si1−xSnx alloy from first principles calculations
journal, May 2012

Effect of vacancies on the thermoelectric properties of Mg $_{2}$ Si $_{1 - x}$ Sb $_{x}$ (0 $⩽ x ⩽$ 0.1)
journal, June 2011

The Mössbauer isomer shift in 119Sn—II. Effects of crystal structure
journal, July 1970

Thermodynamic modeling of the Mg–Si–Sn system
journal, June 2007

Electron transport modeling and energy filtering for efficient thermoelectric ${Mg}_{2} {Si}_{1 − x} {Sn}_{x}$ solid solutions
journal, February 2014

DOS: Evaluation of phonon density of states from nuclear resonant inelastic absorption
journal, January 2000

Acoustic phonon softening and reduced thermal conductivity in Mg ₂ Si ₁₋ _x Sn _x solid solutions
journal, April 2017

Phonon density of states probed by inelastic x-ray scattering
journal, December 2005

STUDY OF ELECTRON, PHONON AND CRYSTAL STABILITY VERSUS THERMOELECTRIC PROPERTIES IN Mg ₂ X ( X = Si , Sn ) COMPOUNDS AND THEIR ALLOYS
journal, October 2013

Model for Lattice Thermal Conductivity at Low Temperatures
journal, February 1959

Quantitative analysis of interstitial Mg in Mg 2 Si studied by single crystal X-ray diffraction
journal, December 2014

Mössbauer Spectroscopy and Transition Metal Chemistry
book, January 1978

Measuring the Vibrational Density of States of Nanocrystal-Based Thin Films with Inelastic X-ray Scattering
text, January 2018

Elastic constants and calculated lattice vibration frequencies of Mg2Sn
journal, November 1966