345 citations · 1.7k across the 18 of their papers we have counts for
3 papers · 1 filter
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…