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Computational Materials Science, ISSN 0927-0256, 02/2020, Volume 172, p. 109333
In this work, a machine-learning approach was applied to obtaining an interatomic potential for lattice dynamics properties calculation with accuracy close to... 
Anharmonicity | Lattice dynamics | Moment tensor potentials | Machine learning | PATTERN-RECOGNITION | NEURAL-NETWORKS | METALS | DISPERSION | MATERIALS SCIENCE, MULTIDISCIPLINARY | TOTAL-ENERGY CALCULATIONS | PREDICTION | SURFACES
Journal Article
Scripta Materialia, ISSN 1359-6462, 01/2020, Volume 174, pp. 95 - 101
Defect engineering in thermoelectric materials leads to the formation of exotic transport properties. Specifically, reduction in lattice thermal conductivity... 
Defect engineering | Thermal conductivity | Thermoelectrics | Anharmonicity | Lattice dislocations | Impurity-doping | DEFECTS | SEMICONDUCTOR | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | NANOSCIENCE & NANOTECHNOLOGY | VACANCY | DRIVEN | HIGH THERMOELECTRIC PERFORMANCE | SURFACE | MERIT | FIGURE | SCATTERING
Journal Article
Journal of Materials Science, ISSN 0022-2461, 1/2020, Volume 55, Issue 1, pp. 177 - 190
This study presents an investigation on the axial negative thermal expansion of α-PbAlBO4 and β-PbAlBO4. Polycrystalline and single-crystal samples were... 
Polymer Sciences | Crystallography and Scattering Methods | Materials Science | Materials Science, general | Solid Mechanics | Classical Mechanics | Characterization and Evaluation of Materials | PB3O4 | LEAD-OXIDES | PRESSURE | SPECTROSCOPY | CRYSTAL-STRUCTURE | MATERIALS SCIENCE, MULTIDISCIPLINARY | COMPRESSIBILITY | X-RAY-DIFFRACTION | STATE | PBMBO4 M | POWDER
Journal Article
Physica B: Physics of Condensed Matter, ISSN 0921-4526, 12/2019, Volume 575, p. 411693
The volume of PuCoIn unit cell differs by about 30% from the corresponding volume of PuCoGa – a superconductor with a record high critical temperature for this... 
Heat capacity | Phonon anharmonicity | Thermodynamic simulations | Ab initio calculations | Electron correlation | Thermodynamic properties | TRANSITION | PHYSICS, CONDENSED MATTER | VERSION | GIBBS2 | PARAMETERS
Journal Article
Journal of Sound and Vibration, ISSN 0022-460X, 12/2019, Volume 462, p. 114929
Journal Article
by Chen, YN and Ma, JL and Wen, SH and Li, W
NPJ COMPUTATIONAL MATERIALS, ISSN 2057-3960, 10/2019, Volume 5, Issue 1, pp. 1 - 6
It was recently found that the anharmonic phonon-phonon scattering in tungsten is extremely weak at high frequencies, leading to a predominance of... 
CHEMISTRY, PHYSICAL | DISPERSION CURVES | FILMS | EQUATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | TRANSITION-TEMPERATURE | Isotropy | First principles | Tungsten | Scattering | Phonons | Acoustic emission | Chromium | Anharmonicity | Molybdenum
Journal Article
Nature Communications, ISSN 2041-1723, 12/2019, Volume 10, Issue 1, pp. 1175 - 8
Lead-halide perovskites have emerged as promising materials for photovoltaic and optoelectronic applications. Their significantly anharmonic lattice motion, in... 
SINGLE-CRYSTAL | ELECTRON-TRANSFER | TEMPERATURE-DEPENDENCE | RESONANCE | MULTIDISCIPLINARY SCIENCES | MODEL | CDTE | LIFETIME | EXCITONS | Temperature dependence | Optoelectronics | Semiconductors | Crystals | Emission | Perovskites | Crystallinity | Dielectric relaxation | Electronic spectra | Emissions | Single crystals | Solvation | Electronics industry | Lead | Anharmonicity | Vibrational spectra | Crystal structure | Photovoltaics
Journal Article
Nature Communications, ISSN 2041-1723, 12/2019, Volume 10, Issue 1, pp. 1928 - 9
Lead chalcogenides have exceptional thermoelectric properties and intriguing anharmonic lattice dynamics underlying their low thermal conductivities. An ideal... 
MOLECULAR-DYNAMICS | MODES | TOTAL-ENERGY CALCULATIONS | PERFORMANCE | MULTIDISCIPLINARY SCIENCES | Transport properties | Lead selenides | Crystals | Acoustic propagation | Phonons | High temperature | Thermoelectricity | Thermoelectric materials | Group velocity | Neutron scattering | Lead | Sharpening | Anharmonicity | Disruption | Localization | Lattice vibration | MATERIALS SCIENCE
Journal Article
NPJ COMPUTATIONAL MATERIALS, ISSN 2057-3960, 05/2019, Volume 5, Issue 1, pp. 1 - 10
Journal Article
Ceramics International, ISSN 0272-8842, 12/2019
Journal Article
Journal of Raman Spectroscopy, ISSN 0377-0486, 12/2019, Volume 50, Issue 12, pp. 1867 - 1874
This work reports a detailed study of the double‐resonance (DR) Raman bands of single‐layer MoS2 as a function of temperature, using many different laser... 
multi‐phonon interactions | double‐resonance Raman | photoluminescence | MoS2 | anharmonicity | low temperature
Journal Article
Optical and Quantum Electronics, ISSN 0306-8919, 12/2019, Volume 51, Issue 12, pp. 1 - 13
Journal Article
NPJ COMPUTATIONAL MATERIALS, ISSN 2057-3960, 08/2019, Volume 5, Issue 1, pp. 1 - 12
Journal Article
Computational Materials Science, ISSN 0927-0256, 12/2019, Volume 170, p. 109155
The lattice thermal conductivity ( ) is a critical property of thermoelectrics, thermal barrier coating materials and semiconductors. While accurate empirical... 
Inorganic materials | Machine learning Models | Lattice thermal conductivity | MG2SI | MATERIALS SCIENCE, MULTIDISCIPLINARY | THERMOELECTRIC PROPERTIES | ANHARMONICITY
Journal Article
npj Computational Materials, ISSN 2057-3960, 2019, Volume 5, Issue 1, pp. 1 - 6
The unique and unanticipated properties of multiple principal component alloys have reinvigorated the field of alloy design and drawn strong interest across... 
CHEMISTRY, PHYSICAL | MATERIALS SCIENCE, MULTIDISCIPLINARY | Drawing | High entropy alloys | Alloy development | Alloys | Exploration | Free energy | Organic chemistry | Refractory materials | Learning algorithms | Computer applications | Machine learning | Anharmonicity | Thermodynamic properties | Physics - Materials Science
Journal Article