#PRXEnergy

In #PRXEnergy: Using crystal structure predictions, ab initio molecular dynamics simulations, and quasi-harmonic free energy calculations, new study finds stable and metastable phases and temperature-induced transitions in silver-based chalcohalide antiperovskites. ⚛️🧪

🔗 go.aps.org/44gK2Js

In #PRXEnergy: An online application translates 10 recent years of data from USGS into country-specific, actionable insights related to global mineral production and reserves, including quantitative metrics of market concentration. platform available: mineral-ai.net. ⚛️ 🧪

🔗 go.aps.org/43G1eYW

#PRXEnergy Volume 4, Issue 1 is complete, including our muography paper ⚛️🧪

#PRXEnergy 's first Issue of 2025 is complete! 🧪⚛️ journals.aps.org/prxenergy/is...

⭐️Electolyzers + fuel cells
⭐️Carbon dioxide removal
⭐️Machine learning for renewable+sustainable energy
⭐️Photovoltaics
⭐️Nuclear reactors
⭐️Power grids
⭐️Batteries
⭐️Thermoelectrics

New in #PRXEnergy: Using an ab initio framework and a unified heat transport theory, scientists study thermal transport in the orthorhombic phase of the Ag8SnSe6 and find that it exhibits glass-like thermal transport with nearly temperature-independent thermal conductivity.

go.aps.org/4ljO8qD

New in #PRXEnergy: By using molecular dynamics simulations to investigate the behavior of aqueous electrolytes in porous, carbon-based electrochemical devices under voltage, new research reveals the impact of electrode flexibility on ion adsorption and capacitance. 🧪⚛️

🔗 go.aps.org/42rnkwZ

Our first issue of 2025 is complete! #PRXEnergy ⚛️🧪

On the cover: Experiments reveal differences in H2 and O2 bubble evolution in an acidic environment, findings that could enable more efficient electrochemical water splitting.

Volume 4, Issue 1: journals.aps.org/prxenergy/is...

Threshold Displacement Energies in Lead Halide Perovskites from Ab Initio Molecular Dynamics Simulations To understand the radiation hardness of halide perovskites and their suitability for space-based photovoltaics, $a\phantom{\rule{0}{0ex}}b\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}n\phantom{\rule...

Recent publication in #PRXEnergy 🧪⚛️

Using ab initio molecular dynamics simulations, researchers find that the threshold displacement energies for three lead halide perovskites are lower than previously believed, with implications for understanding damage caused by radiation.

🔗 go.aps.org/4i6s93U

Constant-Current Nonequilibrium Molecular Dynamics Approach for Accelerated Computation of Ionic Conductivity Including Ion-Ion Correlation A new ``constant-current'' nonequilibrium molecular dynamics simulation method accelerates ionic conductivity calculations by up to two orders of magnitude while accurately capturing ion-ion correlati...

New in #PRXEnergy 🧪⚛️

A “constant-current” nonequilibrium molecular dynamics simulation method that accurately and efficiently calculates correlated ionic conductivity in lithium lanthanum zirconate could enhance the search for new materials that have high ionic conductivity.

go.aps.org/4i4r4tf

Spatial Atomic Layer Deposition for Energy and Electronic Devices This Review describes the promise of atmospheric pressure spatial atomic layer deposition (SALD) for the precise manufacture of thin films at scale. Case studies of SALD for energy conversion and stor...

New in #PRXEnergy

A review from @hoyegroupox.bsky.social and colleagues on atmospheric pressure spatial atomic layer deposition for growing oxides, metals, and nitrides, discussing recent progress in materials for photovoltaics, light-emitting diodes, and batteries.

🔗 go.aps.org/3EDwf51 🧪

Atmospheric Carbon Dioxide Removal: A Physical Science Perspective A report on atmospheric carbon dioxide removal (CDR) underscores the importance of CDR technologies in meeting carbon dioxide management targets, while emphasizing that reducing carbon dioxide emissio...

Special report in #PRXEnergy

A report underscores the importance of large-scale implementation of #CarbonDioxide removal technologies in meeting carbon dioxide management targets, emphasizing that reducing carbon dioxide emissions must remain a top priority to meet #ClimateGoals

go.aps.org/4aSGCOu

Detecting Attacks and Estimating States of Power Grids from Partial Observations with Machine Learning Using data-driven machine learning models, this work demonstrates a method to map the dynamical state of a full power grid from limited observations, enabling the user to locate disruptions with infor...

New paper in #PRXEnergy:

Using three benchmark power grid networks, new study shows how a long short-term memory architecture, a machine learning framework, can locate disturbances and reconstruct the complete dynamical state of a power grid from partial and noisy observations.

go.aps.org/4hteXWT

3D Reconstruction of a Nuclear Reactor by Muon Tomography: Structure Validation and Anomaly Detection Muon tomography, a non-invasive technique that can be used to image large, inaccessible structures, is combined with machine learning to create a 3D reconstruction of a historical nuclear reactor that...

New paper in #PRXEnergy:

Scientists have used muon tomography to produce a 3D reconstruction of the decommissioned Natural-Uranium Graphite and Gas (UNGG) nuclear reactor in France, demonstrating the potential of the technique to assess its internal structure.

🔗 go.aps.org/3Eb83qq

Determining Parameters of Metal-Halide Perovskites Using Photoluminescence with Bayesian Inference Experiment and machine learning are combined to extract key material parameters and insight into charge carrier transport in metal halide perovskites for solar cell applications.

New paper in #PRXEnergy: By combining Bayesian inference, a Markov-Chain Monte Carlo algorithm, and a physical model to analyze time-resolved photoluminescence data, this study shows how to infer a number of parameters that dictate performance in metal halide perovskite devices.

go.aps.org/4gRJMEx

Amala Elizabeth and Harry Mönig's Review in #PRXEnergy: Copper chalcopyrites, including CIGS, are promising for more efficient thin film #solar cells. This review consolidates recent findings and identifies key parameters to reduce interface recombination losses.

Read the paper: go.aps.org/4g8qCcT

The EN07 #f24MRS symposium organizers, Emily Warren David Fenning and myself, congratulate the #Best #Presentation #Award winners: Jasmeen Nespoli 🏆, Luis Victor Torres Merino 🏆and Suzana Kralj @kraljs.bsky.social 🏆. Well done all! Special thanks to the award sponsor #PRXEnergy #APS