299 citations · 417 across the 10 of their papers we have counts for
10 papers
Mixture of Experts Framework in Machine Learning Interatomic Potentials for Atomistic Simulations
Gabriel de Miranda Nascimento, Marc L. Descoteaux, Laura Zichi +9
First-principles atomistic simulations are essential for understanding complex material phenomena but are fundamentally limited by their computational cost. While Machine Learning…
Polymer Composites Informatics for Flammability, Thermal, Mechanical and Electrical Property Predictions
Huan Tran, Chiho Kim, Rishi Gurnani +8
Polymer composite performance depends significantly on the polymer matrix, additives, processing conditions, and measurement setups. Traditional physics-based optimization methods…
Inducing Skyrmion Flop Transitions in CoZnMn at Room Temperature
Simon A. Meynell, Yolita M. Eggeler, Joshua D. Bocarsly +9
Magnetic skyrmions are topologically-protected spin textures that manifest in certain non-centrosymmetric ferromagnets under the right conditions of temperature and field. In thin…
Tuning magnetic antiskyrmion stability in tetragonal inverse Heusler alloys
Daniil A. Kitchaev, Anton Van der Ven
The identification of materials supporting complex, tunable magnetic order at ambient temperatures is foundational to the development of new magnetic device architectures. We repor…
Magnetoentropic mapping and computational modeling of cycloids and skyrmions in the lacunar spinels GaVS and GaVSe
Julia L. Zuo, Daniil Kitchaev, Emily C. Schueller +4
We report the feasibility of using magnetoentropic mapping for the rapid identification of magnetic cycloid and skyrmion phases in uniaxial systems, based on the GaV4S8 and GaV4Se8…
Structural evolution and skyrmionic phase diagram of the lacunar spinel GaMoSe
Emily C. Schueller, Daniil A. Kitchaev, Julia L. Zuo +4
In the lacunar spinels, the electronic structure is described on the basis of inter- and intra-cluster interactions of tetrahedral clusters, and tuning these can le…
Mapping Skyrmion Stability in Uniaxial Lacunar Spinel Magnets from First-Principles
Daniil A. Kitchaev, Emily C. Schueller, Anton Van der Ven
The identification of general principles for stabilizing magnetic skyrmion phases in bulk materials over wide ranges of temperatures is a prerequisite to the development of skyrmio…
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 and proving the ground state of a generalized Ising model by the cluster tree optimization algorithm
Wenxuan Huang, Daniil Kitchaev, Stephen Dacek +3
Generalized Ising models, also known as cluster expansions, are an important tool in many areas of condensed-matter physics and materials science, as they are often used in the stu…
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…