General-purpose machine-learned potential for 16 elemental metals and their alloys
Abstract Machine-learned potentials (MLPs) have exhibited remarkable accuracy, yet the
lack of general-purpose MLPs for a broad spectrum of elements and their alloys limits their …
lack of general-purpose MLPs for a broad spectrum of elements and their alloys limits their …
[HTML][HTML] Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials
Molecular dynamics (MD) simulations play an important role in understanding and
engineering heat transport properties of complex materials. An essential requirement for …
engineering heat transport properties of complex materials. An essential requirement for …
Impact of organic spacers and dimensionality on templating of halide perovskites
Two-dimensional (2D) halide perovskites (HPs) are promising materials for various
optoelectronic applications; yet, a comprehensive understanding of their dynamics is still …
optoelectronic applications; yet, a comprehensive understanding of their dynamics is still …
Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra
Infrared and Raman spectroscopy are widely used for the characterization of gases, liquids,
and solids, as the spectra contain a wealth of information concerning, in particular, the …
and solids, as the spectra contain a wealth of information concerning, in particular, the …
Thermal characteristics of CsPbX3 (X= Cl/Br/I) halide perovskites
MM Muhammed, JH Mokkath - Materials Today Communications, 2024 - Elsevier
Halide perovskites represent a remarkably promising category of materials for the
development of novel solar cells and opto-electronic devices. In this study, we used the …
development of novel solar cells and opto-electronic devices. In this study, we used the …
Octahedral tilt-driven phase transitions in BaZrS3 chalcogenide perovskite
Chalcogenide perovskites are lead-free materials for potential photovoltaic or thermoelectric
applications. BaZrS $ _3 $ is the most studied member of this family due to its superior …
applications. BaZrS $ _3 $ is the most studied member of this family due to its superior …
Optical line shapes of color centers in solids from classical autocorrelation functions
Color centers play key roles in applications, including, eg, solid state lighting and quantum
information technology, for which the coupling between their optical and vibrational …
information technology, for which the coupling between their optical and vibrational …
Phonon coherence and minimum thermal conductivity in disordered superlattice
Phonon coherence elucidates the propagation and interaction of phonon quantum states
within superlattice, unveiling the wave-like nature and collective behaviors of phonons …
within superlattice, unveiling the wave-like nature and collective behaviors of phonons …