相关论文: Ab initio Monte Carlo prediction of order-to-disor…

The two-dimensional compound group of MXenes, which exhibit unique optical, electrical, chemical, and mechanical properties, are an exceptional class of transition metal carbides and nitrides. In addition to traditional applications in…

The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative…

High entropy alloys (HEAs) are a series of novel materials that demonstrate many exceptional mechanical properties. To understand the origin of these attractive properties, it is important to investigate the thermodynamics and elucidate the…

We study a continuous quasi-two-dimensional order-disorder phase transition that occurs in a simple model of a material that is inhomogeneously strained due to the presence of dislocation lines. Performing Monte Carlo simulations of…

Multicomponent transition metal carbides are promising for extreme-environment applications, but identifying compositions that are both synthesizable and hard remains challenging. We fine-tune the MACE machine-learned interatomic potential…

MXene, the two-dimensional derivatives of MAX compounds, due to their structural and compositional flexibility, is an ideal family of compounds to study a number of structure-property relations. In this work, we have investigated the…

The two-component cold atom systems with anisotropic hopping amplitudes can be phenomenologically described by a two-dimensional Ising-XY coupled model with spatial anisotropy. At low temperatures, theoretical predictions [Phys. Rev. A 72,…

Magnetite is an important mineral with many interesting applications related to its magnetic, electrical and thermal properties. Typically studied by electronic structure calculations, these methods are unable to capture the complex ion…

Transition metal carbides/nitrides (MXenes) are a newly developing class of two-dimensional (2D) materials with technically robust properties that can be finely tuned by planar surface functionalization. Herein, the critical role of oxygen…

The AlCrTiV high entropy alloy undergoes an order-disorder transition from body centered cubic (Strukturbericht A2) at high temperatures to the CsCl structure (B2) at intermediate temperatures. We model this transition using first…

We found that Bidirectional LSTM and Transformer can classify different phases of condensed matter models and determine the phase transition points by learning features in the Monte Carlo raw data before equilibrium. Our method can…

MXenes are a family of 2D transition metal carbides and nitrides with remarkable properties and great potential for energy storage and catalysis applications. However, their oxidation behavior is not yet fully understood, and there are…

The phase transition in a 3D array of classical anharmonic oscillators with harmonic nearest-neighbour coupling (discrete $\phi^4$ model) is studied by Monte Carlo (MC) simulations and by analytical methods. The model allows to choose a…

We report on the first results for the second-order perturbation theory correction to the ground-state energy of a nuclear many-body system in a continuum quantum Monte Carlo calculation. Second-order (and higher) perturbative corrections…

Mixed-order phase transitions display a discontinuity in the order parameter like first-order transitions yet feature critical behavior like second-order transitions. Such transitions have been predicted for a broad range of equilibrium and…

MXenes are two-dimensional materials composed of transition metals and light elements, known for their high conductivity and versatile surface chemistry. The introduction of spin centers via doping can lead to promising materials for…

The unique optical and electronic properties of two-dimensional transition metal dichalcogenides (2D TMDs) make them promising materials for applications in (opto-)electronics, catalysis and more. Specifically, alloys of 2D TMDs have broad…

Monte Carlo simulation results are reported on magnetic ordering in ABC stacked Kagom\'{e} layers with fcc symmetry for both XY and Heisenberg models which include exchange interactions with the eight near-neighbors. Well known degeneracies…

Two-dimensional MXenes are promising solid lubricants, but the roles of compositional complexity and surface chemistry in governing interfacial friction remain unclear. Here, we systematically investigate the adhesion and friction behaviors…

Jahn--Teller (JT) distortions are a key driver of physical properties in many correlated oxide materials. Cooperative JT distortions, in which long-range orbital order reduces the symmetry of the average structure macroscopically, are…