相关论文: Machine-Learned Interatomic Potentials for Structu…

Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…

Current-voltage characteristics of Au~/~YBa$_2$Cu$_3$O$_{7-\delta}$ interfaces (Au/YBCO), built on optimally-doped YBCO thin films, grown by pulsed laser deposition, were measured as a function of temperature in the 50 K to 270 K range, for…

Ferroelectric perovskites have been ubiquitously applied in piezoelectric devices for decades, among which, eco-friendly lead-free (K,Na)NbO3-based materials have been recently demonstrated to be an excellent candidate for sustainable…

Cross-functional fine-tuning of machine-learning interatomic potentials (MLIPs) is often treated as a relabeling problem, where configurations generated at one density-functional level are relabeled using a higher-fidelity target…

Machine Learning Interatomic Potentials (MLIPs) have successfully demonstrated scaling behavior, i.e. the power-law improvement in training performance, however the emergence of novel capabilities at scale remains unexplored. We have…

Molecular dynamics (MD) simulations of successive collision cascades within the same simulation domain were performed using two different inter-atomic potentials (IAP) in tungsten, one EAM based and the other a `quantum accurate' machine…

YBa$_2$Cu$_3$O$_{7-\delta}$ (YBCO) has favorable macroscopic superconducting properties of $T_\mathrm{c}$ up to 93 K and $H_{c2}$ up to 150 T. However, its nanoscale electronic structure remains mysterious because bulk-like electronic…

A linear regression-based machine learned interatomic potential (MLIP) was developed for the silicon-carbon system. The MLIP was predominantly trained on structures discovered through a genetic algorithm, encompassing the entire…

Dopants can tune the performance of MoS2 in various applications, but use of molecular dynamics simulations for doped MoS2 materials discovery is limited by the lack of multi-dopant interatomic potentials. Universal machine learning…

The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…

Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. MLIPs trained on coupled-cluster data, particularly CCSD(T), have emerged as a…

High-entropy pyrochlore oxides possess ultra-low thermal conductivity and excellent high-temperature phase stability, making them promising candidate for next-generation thermal barrier coating (TBC) materials. However, reliable predictive…

We present Atomic Cluster Expansion (ACE) and MACE models trained on a new dataset of Density Functional Theory (DFT) calculations, constructed for the task of studying the mobility of dislocations in Indium Phosphide (InP). The models are…

We designed a procedure to train a machine learning interatomic potential (MLIP) at benchmark-quality quantum Monte Carlo (QMC) accuracy. To avoid the complexities of high-quality atomic force determination with the stochastic QMC methods,…

Machine learning interatomic potentials (MLIPs) provide an effective approach for accurately and efficiently modeling atomic interactions, expanding the capabilities of atomistic simulations to complex systems. However, a priori feature…

Alloys present the great potential in catalysis because of their adjustable compositions, structures and element distributions, which unfortunately also limit the fast screening of the potential alloy catalysts. Machine learning methods are…

Machine Learning Interatomic Potentials play a fundamental role in computational chemistry and materials science, enabling applications from molecular dynamics simulations to drug design and materials discovery. While recent approaches can…

Machine learning methods have nowadays become easy-to-use tools for constructing high-dimensional interatomic potentials with ab initio accuracy. Although machine learned interatomic potentials are generally orders of magnitude faster than…

Using polarized neutron reflectometry (PNR) we have investigated a YBa2Cu3O7(10nm)/La2/3Ca1/3MnO3(9nm)]10 (YBCO/LCMO) superlattice grown by pulsed laser deposition on a La0.3Sr0.7Al0.65Ta0.35O3 (LSAT) substrate. Due to the high structural…

We study the applicability of magnetization and specific heat equations derived from a lowest-Landau-level (LLL) calculation, to the high-temperature superconducting (HTSC) materials of the YBa$_2$Cu$_3$O$_{7-\delta}$ (YBCO) family. We find…