## About

36

Publications

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Introduction

Study phonon anharmonicity and thermal transport in thermoelectric materials using neutron scattering and first-principles calculations.

Additional affiliations

May 2015 - present

**Carnegie Institute for Science, EFree**

Position

- Researcher

July 2012 - May 2015

Education

September 2005 - June 2012

September 1999 - June 2003

## Publications

Publications (36)

Inelastic neutron scattering on a single crystal of silicon was performed at temperatures from 100 to 1500 K. These experimental data were reduced to obtain phonon spectral intensity at all wave vectors →Q and frequencies ω in the first Brillouin zone. Thermal broadenings of the phonon peaks were obtained by fitting and by calculating with an itera...

Inelastic neutron scattering was used to measure phonon dispersions in a single crystal of FeGe2 with the C16 structure at 300, 500, and 635 K. Phonon densities of states (DOS) were also measured on polycrystalline FeGe2 from 325 to 1050 K, and the Fe partial DOS was obtained from polycrystalline FeGe257 at 300 K using nuclear resonant inelastic x-...

Inelastic neutron scattering was used to measure phonon dispersions in a single crystal of FeGe_2 with the C16 structure at 300, 500, and 635 K. Phonon densities of states (DOS) were also measured on polycrystalline FeGe_2 from 325 to 1050 K, and the Fe partial DOS was obtained from polycrystalline ^(57)FeGe_2 at 300 K using nuclear resonant inelas...

Significance
Silicon has a peculiar negative thermal expansion at low temperature. This behavior has been understood with a “quasiharmonic” theory where low-energy phonons decrease in frequency with volume contraction. We report inelastic neutron scattering measurements of phonon dispersions over a wide range of temperatures. These measurements cas...

Glassy materials exist in nature and play a critical role in technology, but key differences between the glass, liquid and crystalline phases are not well understood. Over several decades there has been controversy about the specific heat absorbed as a glass transforms to a liquid—does this originate from vibrational entropy or configurational entr...

Despite the widespread use of silicon in modern technology, its peculiar thermal expansion is not well-understood. Harmonic phonons adapted to the specific volume at temperature, quasiharmonic approximation, has become accepted for simulating the thermal expansion, but has given ambiguous interpretations for microscopic mechanisms. To test the atom...

The anharmonic phonon properties of SnSe in the Pnma phase were investigated with a combination of experiments and first-principles simulations. Using inelastic neutron scattering (INS) and nuclear resonant inelastic X-ray scattering (NRIXS), we have measured the phonon dispersions and density of states (DOS) and their temperature dependence, which...

Inelastic neutron scattering was used to measure the phonon density of states in fcc palladium and platinum metal at temperatures from 7 K to 1576 K. Both phonon-phonon interactions and electron-phonon interactions were calculated by methods based on density functional theory (DFT) and were consistent with the measured shifts and broadenings of pho...

Phonon properties of $\mathrm{Mo_3Sb_{7-x}Te_x}$ ($x=0,1.5, 1.7$), a
potential high-temperature thermoelectric material, have been studied with
inelastic neutron and x-ray scattering, and with first-principles simulations.
The substitution of Te for Sb leads to pronounced changes in the electronic
structure, local bonding, phonon density of states...

Understanding elementary excitations and their couplings in condensed matter systems is critical for developing better energy-conversion devices. In thermoelectric materials, the heat-to-electricity conversion efficiency is directly improved by suppressing the propagation of phonon quasiparticles responsible for macroscopic thermal transport. The c...

Inelastic neutron scattering measurements on monoclinic zirconia $({\mathrm{ZrO}}_{\text{2}})$ and 8 mol% yttrium-stabilized zirconia were performed at temperatures from 300 to $1373w\phantom{\rule{0.16em}{0ex}}\mathrm{K}$. Temperature-dependent phonon densities of states (DOS) are reported, as are Raman spectra obtained at elevated temperatures. F...

The vibrational behavior of heavy substitutional impurities $(M=\phantom{\rule{4.pt}{0ex}}\text{Ir},\phantom{\rule{4.pt}{0ex}}\text{Os})$ in ${\text{Fe}}_{1$-${}x}{M}_{x}\text{Si}\phantom{\rule{4.pt}{0ex}}(x=0,0.02,0.04,0.1)$ was investigated with a combination of inelastic neutron scattering (INS), transport measurements, and first-principles simu...

Although the rutile structure of TiO$_2$ is stable at high temperatures, the
harmonic approximation predicts that several acoustic phonons decrease
anomalously to zero frequency with thermal expansion, incorrectly predicting a
structural collapse at temperatures well below 1000 K. Inelastic neutron
scattering was used to measure the temperature dep...

Inelastic neutron scattering was performed on silicon powder to measure the phonon density of states (DOS) from 100 to 1500 K. The mean fractional energy shifts with temperature of the modes were $$\langle${}$\Delta${}{$\varepsilon${}}_{i}/{$\varepsilon${}}_{i}$\Delta${}T$\rangle${}=$-${}0.07$, giving a mean isobaric Gr\"uneisen parameter of $+6.95...

The structure and lattice dynamics of rock-salt thermoelectric materials SnTe and PbTe are investigated with single-crystal and powder neutron diffraction, inelastic neutron scattering (INS), and first-principles simulations. Our first-principles calculations of the radial distribution function in both SnTe and PbTe show a clear asymmetry in the fi...

The relatively simple binary oxide, VO 2 , has served for decades as a prototypical material challenging the ability of scientists to understand how a high-temperature, metallic conductor emerges from a low-temperature band (Peierls) or strongly-correlated (Mott) insulator. A predictive microscopic description remains elusive and controversial. The...

Phase competition underlies many remarkable and technologically important phenomena in transition metal oxides. Vanadium dioxide (VO2) exhibits a first-order metal-insulator transition (MIT) near room temperature, where conductivity is suppressed and the lattice changes from tetragonal to monoclinic on cooling. Ongoing attempts to explain this coup...

Raman spectra of monoclinic zirconia (ZrO_2) were measured at temperatures of up to 950 K. Temperature-dependent Raman peak shifts and broadenings were reported and compared with prior results on hafnia (HfO_2). Lattice dynamics calculations were performed with both shell model and density functional theory to obtain Raman frequencies, and the tota...

Inelastic neutron scattering measurements on silver oxide (Ag$_2$O) with the
cuprite structure were performed at temperatures from 40 to 400\,K, and Fourier
transform far-infrared spectra were measured from 100 to 300\,K. The measured
phonon densities of states and the infrared spectra showed unusually large
energy shifts with temperature, and larg...

The anharmonic lattice dynamics of rock-salt thermoelectric compounds SnTe
and PbTe are investigated with inelastic neutron scattering (INS) and
first-principles calculations. The experiments show that, surprisingly,
although SnTe is closer to the ferroelectric instability, phonon spectra in
PbTe exhibit a more anharmonic character. This behavior i...

Thermoelectric materials can convert waste heat into electrical energy,
and have attracted much attention in recent years for power generation.
IV-VI compounds in rock salt structure include some of the most
efficient thermoelectric materials and giant phonon anharmonicity is
believed to contribute to the low thermal conductivity. In this work,
pho...

Raman spectra of rutile tin dioxide (SnO2) were measured at
temperatures from 83 to 873 K. The pure anharmonicity from phonon-phonon
interactions was found to be large and comparable to the
quasiharmonicity. First-principles calculations of phonon dispersions
were used to assess the kinematics of three-phonon and four-phonon
processes. These kinema...

Cubic scandium trifluoride (ScF3) has a large negative thermal expansion over a wide range of temperatures. Inelastic neutron scattering experiments were performed to study the temperature dependence of the lattice dynamics of ScF3 from 7 to 750 K. The measured phonon densities of states show a large anharmonic contribution with a thermal stiffenin...

Inelastic neutron scattering and nuclear resonant inelastic x-ray scattering were used to measure phonon spectra of FeV as a B2 ordered compound and as a bcc solid solution. The two data sets were combined to give an accurate phonon density of states, and the phonon partial densities of states for V and Fe atoms. Contrary to the behavior of orderin...

Inelastic neutron scattering was used to measure phonon spectra in MgB2 and Mg0.75Al0.25B2 from 7 to 750 K to investigate anharmonicity and adiabatic electron-phonon coupling. First-principles calculations of phonons with a linear response method were performed at multiple unit cell volumes, and the Helmholtz free energy was minimized to obtain the...

Third-order lattice anharmonicity induced phonon broadening of FCC metals (including Al and noble metals Cu, Ag, Au) were calculated from first-principles density functional theory (DFT) using the second-order perturbation theory, where anharmonic force constants were obtained from supercell finite displacement method combined with DFT calculations...

AtomSim
, a collection of interfaces for computational crystallography simulations, has been developed. It uses forcefield-based dynamics through physics engines such as the General Utility Lattice Program, and can be integrated into larger computational frameworks such as the Virtual Neutron Facility for processing its dynamics into scattering fun...

Thermal phonon broadening in aluminum was studied by theoretical and experimental methods. Using
second-order perturbation theory, phonon linewidths from the third-order anharmonicity were calculated from
first-principles density-functional theory (DFT) with the supercell finite-displacement method. The importance
of all three-phonon processes were...

The phonon density of states (DOS) gives insight into interatomic forces and provides the vibrational entropy, making it a key thermodynamic function for understanding alloy phase transformations. Nuclear resonant inelastic x-ray scattering and inelastic neutron scattering were used to measure the chemical dependence of the DOS of bcc Fe–Co alloys....

Raman spectra of monoclinic hafnium oxide (HfO2) were measured at temperatures up to 1100 K. Raman peak shifts and broadenings are reported. Phonon dynamics calculations were performed with the shell model to obtain the total and partial phonon density of states, and to identify the individual motions of Hf and O atoms in the Raman modes. Correlati...

The current density in a disk-shaped superconducting bulk magnet and the magnetic levitation force exerted on the superconducting bulk magnet by a cylindrical permanent magnet are calculated from first principles. The effect of the superconducting parameters of the superconducting bulk is taken into account by assuming the voltage-current law and t...

The distribution of the current density and the profile of the trapped magnetic field of a superconducting disk magnetized by uniform field are calculated from first principles. The effect of the superconducting parameters is taken into account by assuming the voltage-current law and the material law. The sample volume, the critical current density...