Journal ArticleDOI
A comparative analysis of the phonon properties in UO2 using the Boltzmann transport equation coupled with DFT + U and empirical potentials
TLDR
In this article, a comparison of lattice vibrations and thermal properties of UO2 solving the Boltzmann transport equation (BTE) using DFT+U and EP computed forces was performed.About:
This article is published in Computational Materials Science.The article was published on 2020-05-01. It has received 14 citations till now. The article focuses on the topics: Boltzmann equation & Density functional theory.read more
Citations
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Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Journal ArticleDOI
Reduced anharmonic phonon scattering cross-section slows the decrease of thermal conductivity with temperature
TL;DR: In this paper , the authors show that the increase of scattering rates is due to an increase of phonon population, while the anharmonic force constant or phonon scattering cross-section actually decreases with temperature in general solids.
Journal ArticleDOI
First-principles investigations on the anisotropic elasticity and thermodynamic properties of U3Si2–Al
Xinyu Chen,Yanqing Qin,Diwei Shi,Yaolin Guo,Moran Bu,Tao Yan,Jiexi Song,Guoquan Liu,Yiming Zhang,Shiyu Du +9 more
TL;DR: In this paper, the mechanical and thermal properties of Al-alloyed U3Si2 nuclear fuel are calculated on the basis of first principles, and two kinetic stable structures sub-U3Si1.5Al0.5 and sub-u2.5Si2Al 0.5(I) are screened out.
Journal ArticleDOI
DFT+U approach on the electronic and thermal properties of hypostoichiometric UO2
TL;DR: In this article, the effect of hypostoichiometric variations on thermal conductivity of UO 2 has been investigated, in particular, the electronic and lattice thermal conductivities.
Journal ArticleDOI
Phonons and thermophysical properties of U1−yPuyO2 mixed oxide (MOX) fuels
I. Cheik Njifon,E. Torres +1 more
TL;DR: The phonon and thermophysical properties of uranium-plutonium mixed oxides (MOX) fuels are investigated in this paper, where the authors applied Hubbard corrected density functional theory (DFT+U) and empirical potentials (EP) coupled to the Boltzmann transport equation (BTE) to investigate the harmonic and anharmonic lattice vibrational properties.
References
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Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
Journal ArticleDOI
Fast parallel algorithms for short-range molecular dynamics
TL;DR: In this article, three parallel algorithms for classical molecular dynamics are presented, which can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors.
Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
Journal ArticleDOI
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
John P. Perdew,Adrienn Ruzsinszky,Gábor I. Csonka,Oleg A. Vydrov,Gustavo E. Scuseria,Lucian A. Constantin,Xiaolan Zhou,Kieron Burke +7 more
TL;DR: A revised Perdew-Burke-Ernzerhof generalized gradient approximation is introduced that improves equilibrium properties of densely packed solids and their surfaces.
Journal ArticleDOI
Advanced capabilities for materials modelling with Quantum ESPRESSO.
Paolo Giannozzi,Oliviero Andreussi,Oliviero Andreussi,Thomas Brumme,Oana Bunau,M. Buongiorno Nardelli,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Matteo Cococcioni,Nicola Colonna,Ivan Carnimeo,A. Dal Corso,S. de Gironcoli,Pietro Delugas,Robert A. DiStasio,Andrea Ferretti,Andrea Floris,Guido Fratesi,Giorgia Fugallo,Ralph Gebauer,Uwe Gerstmann,Feliciano Giustino,Tommaso Gorni,Tommaso Gorni,Junteng Jia,Mitsuaki Kawamura,Hsin-Yu Ko,Anton Kokalj,Emine Kucukbenli,Michele Lazzeri,M. Marsili,Nicola Marzari,Francesco Mauri,Ngoc Linh Nguyen,Huy-Viet Nguyen,Alberto Otero-de-la-Roza,Lorenzo Paulatto,Samuel Poncé,Dario Rocca,Dario Rocca,Riccardo Sabatini,Biswajit Santra,Martin Schlipf,Ari P. Seitsonen,Ari P. Seitsonen,Alexander Smogunov,Iurii Timrov,Timo Thonhauser,Paolo Umari,Nathalie Vast,Xifan Wu,Stefano Baroni +53 more
TL;DR: Recent extensions and improvements are described, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.