345 citations · 1.7k across the 18 of their papers we have counts for
18 papers
Modeling ionic transport and disorder in crystalline electrodes using percolation theory
Alexander Urban
Solid ionic conductors are essential components of batteries and fuel cells. In many cases, ionic conduction through crystalline materials with substitutional disorder can be model…
Simulated sulfur K-edge X-ray absorption spectroscopy database of lithium thiophosphate solid electrolytes
Haoyue Guo, Matthew R. Carbone, Chuntian Cao +9
X-ray absorption spectroscopy (XAS) is a premier technique for materials characterization, providing key information about the local chemical environment of the absorber atom. In t…
AI-Aided Mapping of the Structure-Composition-Conductivity Relationships of Glass-Ceramic Lithium Thiophosphate Electrolytes
Haoyue Guo, Qian Wang, Alexander Urban +1
Lithium thiophosphates (LPS) with the composition (LiS)(PS) are among the most promising prospective electrolyte materials for solid-state batteries (SSBs),…
Understanding the onset of surface degradation in LiNiO2 cathodes
Xinhao Li, Qian Wang, Haoyue Guo +2
Nickel-based layered oxides offer an attractive platform for the development of energy-dense cobalt-free cathodes for lithium-ion batteries but suffer from degradation via oxygen g…
Data-driven Approach to Parameterize SCAN+U for an Accurate Description of 3d Transition Metal Oxide Thermochemistry
Nongnuch Artrith, José Antonio Garrido Torres, Alexander Urban +1
Semi-local DFT methods exhibit significant errors for the phase diagrams of transition-metal oxides that are caused by an incorrect description of molecular oxygen and the large se…
Strategies for the Construction of Machine-Learning Potentials for Accurate and Efficient Atomic-Scale Simulations
April M. Miksch, Tobias Morawietz, Johannes Kästner +2
Recent advances in machine-learning interatomic potentials have enabled the efficient modeling of complex atomistic systems with an accuracy that is comparable to that of conventio…
Potential and pH dependence of the buried interface of membrane-coated electrocatalysts
Jianzhou Qu, Alexander Urban
Semipermeable silica membranes are attractive as protective coatings for metal electrocatalysts such as platinum but their impact on the catalytic properties has not been fully und…
Efficient Training of ANN Potentials by Including Atomic Forces via Taylor Expansion and Application to Water and a Transition-Metal Oxide
April M. Cooper, Johannes Kästner, Alexander Urban +1
Artificial neural network (ANN) potentials enable the efficient large-scale atomistic modeling of complex materials with near first-principles accuracy. For molecular dynamics simu…
Atomic-scale factors that control the rate capability of nanostructured amorphous Si for high-energy-density batteries
Nongnuch Artrith, Alexander Urban, Yan Wang +1
Nanostructured Si is the most promising high-capacity anode material to substantially increase the energy density of Li-ion batteries. Among the remaining challenges is its low rat…
An LL-norm compressive sensing paradigm for the construction of sparse predictive lattice models using mixed integer quadratic programming
Wenxuan Huang, Alexander Urban, Penghao Xiao +6
First-principles based lattice models allow the modeling of ab initio thermodynamics of crystalline mixtures for applications such as the construction of phase diagrams and the ide…
Hidden structural order controls Li-ion transport in cation-disordered oxides for rechargeable lithium batteries
Huiwen Ji, Alexander Urban, Daniil A. Kitchaev +8
Crystal structures play a vital role in determining materials properties. In Li-ion cathodes, the crystal structure defines the dimensionality and connectivity of interstitial site…
Constructing first-principles phase diagrams of amorphous LixSi using machine-learning-assisted sampling with an evolutionary algorithm
Nongnuch Artrith, Alexander Urban, Gerbrand Ceder
The atomistic modeling of amorphous materials requires structure sizes and sampling statistics that are challenging to achieve with first-principles methods. Here, we propose a met…
The electronic-structure origin of cation disorder in transition-metal oxides
Alexander Urban, Aziz Abdellahi, Stephen Dacek +2
Cation disorder is an important design criterion for technologically relevant transition-metal (TM) oxides, such as radiation-tolerant ceramics and Li-ion battery electrodes. In th…
Influence of inversion on Mg mobility and electrochemistry in spinels
Gopalakrishnan Sai Gautam, Pieremanuele Canepa, Alexander Urban +2
Magnesium oxide and sulfide spinels have recently attracted interest as cathode and electrolyte materials for energy-dense Mg batteries, but their observed electrochemical performa…
Efficient and Accurate Machine-Learning Interpolation of Atomic Energies in Compositions with Many Species
Nongnuch Artrith, Alexander Urban, Gerbrand Ceder
Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local a…
Finding and proving the exact ground state of a generalized Ising model by convex optimization and MAX-SAT
Wenxuan Huang, Daniil A. Kitchaev, Stephen Dacek +5
Lattice models, also known as generalized Ising models or cluster expansions, are widely used in many areas of science and are routinely applied to alloy thermodynamics, solid-soli…
Calibrating transition metal energy levels and oxygen bands in first principles calculations: accurate prediction of redox potentials and charge transfer in lithium transition metal oxides
Dong-Hwa Seo, Alexander Urban, Gerbrand Ceder
Transition metal (TM) oxides play an increasingly important role in technology today including applications such as catalysis, solar energy harvesting, and energy storage. In many…
The intercalation phase diagram of Mg in VO from first principles
Gopalakrishnan Sai Gautam, Pieremanuele Canepa, Aziz Abdellahi +3
We have investigated Mg intercalation into orthorhombic VO, one of only three cathodes known to reversibly intercalate Mg ions. By calculating the ground state MgVO…