相关论文: Learning phase transitions in ferrimagnetic GdFeCo…

This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress…

The FeRh alloy is an attractive material for studies of magnetic first-order phase transitions. The phase transition in FeRh from an antiferromagnetic to the ferromagnetic state is accompanied by the nucleation, growth, and merging of…

In recent years, machine learning has been adopted to complex networks, but most existing works concern about the structural properties. To use machine learning to detect phase transitions and accurately identify the critical transition…

Motivated by the recent discovery of a continuous ferromagnetic quantum phase transition in CeRh$_6$Ge$_4$ and its distinction from other U-based heavy fermion metals such as UGe$_2$, we develop a unified explanation of their different…

Quantum phase transitions between the magnetically ordered and disordered states are studied for the two-dimensional antiferromagnetic quantum spin systems with ladder, plaquette, and mixed-spin structures. Starting with properly chosen…

The effectiveness of machine learning in metallographic microstructure segmentation is often constrained by the lack of human-annotated phase masks, particularly for rare or compositionally complex morphologies within the metal alloy. We…

We propose an approach to materials prediction that uses a machine-learning interatomic potential to approximate quantum-mechanical energies and an active learning algorithm for the automatic selection of an optimal training dataset. Our…

Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…

Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…

The development of novel materials in recent years has been accelerated greatly by the use of computational modelling techniques aimed at elucidating the complex physics controlling microstructure formation in materials, the properties of…

We study the phase diagram of a 2-leg bond-alternation spin-(1/2, 1) ladder for two different configurations using a quantum renormalization group approach. Although d-dimensional ferrimagnets show gapless behavior, we will explicitly show…

Dirac, triple-point and Weyl fermions represent three topological semimetal phases, characterized with a descending degree of band degeneracy, which have been realized separately in specific crystalline materials with different lattice…

We develop a method combining machine learning (ML) and density functional theory (DFT) to predict low-energy polymorphs by introducing physics-guided descriptors based on structural distortion modes. We systematically generate crystal…

The use of Neural Networks in quantum many-body theory has seen a formidable rise in recent years. Among the many possible applications, one surely is to make use of their pattern recognition power when dealing with the study of equilibrium…

Phase segregation, the process by which the components of a binary mixture spontaneously separate, is a key process in the evolution and design of many chemical, mechanical, and biological systems. In this work, we present a data-driven…

We have adapted a set of classification algorithms, also known as Machine Learning, to the identification of fluid and gel domains close to the main transition of dipalmitoyl-phosphatidylcholine (DPPC) bilayers. Using atomistic molecular…

I begin with a proposed global phase diagram of the cuprate superconductors as a function of carrier concentration, magnetic field, and temperature, and highlight its connection to numerous recent experiments. The phase diagram is then used…

The landscape of condensed matter physics is facing an unprecedented data surge driven by high-throughput ab initio workflows and rapidly expanding experimental datasets. Traditional first-principles methods such as Density Functional…

Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition. Conventional phase diagram generation involves experimentation to provide an initial…

Very sharp magnetization step is observed across the field induced antiferromagnetic to ferromagnetic transition in various doped-CeFe$_2$ alloys, when the measurement is performed below 5K. In the higher temperature regime (T$>$5K) this…