Vibrational thermodynamics of materials

B Fultz - Progress in Materials Science, 2010 - Elsevier
The literature on vibrational thermodynamics of materials is reviewed. The emphasis is on
metals and alloys, especially on the progress over the last decade in understanding …

Strongly Anharmonic Phonons and Their Role in Superionic Diffusion and Ultralow Thermal Conductivity of Cu7PSe6

MK Gupta, J Ding, D Bansal… - Advanced Energy …, 2022 - Wiley Online Library
The quest for advanced superionic materials requires understanding their complex atomic
dynamics, but detailed studies of the interplay between lattice vibrations and ionic diffusion …

Absence of long-range chemical ordering in equimolar FeCoCrNi

MS Lucas, GB Wilks, L Mauger, JA Munoz… - Applied Physics …, 2012 - pubs.aip.org
Equimolar FeCoCrNi alloys have been the topic of recent research as “high-entropy alloys,”
where the name is derived from the high configurational entropy of mixing for a random solid …

[BOG][B] Computational thermodynamics of materials

ZK Liu, Y Wang - 2016 - books.google.com
This unique and comprehensive introduction offers an unrivalled and in-depth
understanding of the computational-based thermodynamic approach and how it can be …

Chemically accurate simulation of a polyatomic molecule-metal surface reaction

F Nattino, D Migliorini, GJ Kroes… - The Journal of …, 2016 - ACS Publications
Although important to heterogeneous catalysis, the ability to accurately model reactions of
polyatomic molecules with metal surfaces has not kept pace with developments in gas …

Heat-conserving three-temperature model for ultrafast demagnetization in nickel

M Pankratova, IP Miranda, D Thonig, M Pereiro… - Physical Review B, 2022 - APS
Multireservoir models are widely used for modeling and interpreting ultrafast magnetization
dynamics. Here we introduce an alternative formulation to existing three-temperature …

Separating the configurational and vibrational entropy contributions in metallic glasses

HL Smith, CW Li, A Hoff, GR Garrett, DS Kim, FC Yang… - Nature Physics, 2017 - nature.com
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 …

Anharmonicity and atomic distribution of SnTe and PbTe thermoelectrics

CW Li, J Ma, HB Cao, AF May, DL Abernathy, G Ehlers… - Physical Review B, 2014 - APS
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 …

Phonon density of states and heat capacity of

O Delaire, AF May, MA McGuire, WD Porter… - Physical Review B …, 2009 - APS
The phonon density of states (DOS) of La 3− x Te 4 compounds (x= 0.0, 0.18, 0.32) was
measured at 300, 520, and 780 K, using inelastic neutron scattering. A significant stiffening …

Lattice dynamics and ultrafast energy flow between electrons, spins, and phonons in a 3d ferromagnet

D Zahn, F Jakobs, YW Windsor, H Seiler… - Physical Review …, 2021 - APS
The ultrafast dynamics of magnetic order in a ferromagnet are governed by the interplay
between electronic, magnetic, and lattice degrees of freedom. In order to obtain a …