相关论文: Automating First-Principles Phase Diagram Calculat…

A coagulation-decoagulation model is introduced on a chain of length L with open boundary. The model consists of one species of particles which diffuse, coagulate and decoagulate preferentially in the leftward direction. They are also…

Although the formalism that allows the calculation of alloy thermodynamic properties from first-principles has been known for decades, its practical implementation has so far remained a tedious process. The Alloy Theoretic Automated Toolkit…

Understanding and predicting the properties of solid-state materials from first-principles has been a great challenge for decades. Owing to the recent advances in quantum technologies, quantum computations offer a promising way to achieve…

In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural…

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…

In a recent class of phase field crystal (PFC) models, the density order parameter is coupled to powers of its mean field. This effectively introduces a phenomenology of higher-order direct correlation functions acting on long wavelengths,…

We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…

We present and discuss the development of an unconditionally stable algorithm used to solve the evolution equations of the Phase Field Crystal (PFC) model. This algorithm allows for an arbitrarily large algorithmic time step. As the basis…

The study of real time dynamics of nuclear systems is of great importance to provide theoretical predictions of cross sections relevant for both terrestrial experiments as well as applications in astrophysics. First principles simulations…

The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…

We study the stability, the clustering and the phase-diagram of free cooling granular gases. The systems consist of mono-disperse particles with additional non-contact (long-range) interactions, and are simulated here by the event-driven…

Colloidal fluids can exhibit complex phase behavior and determining phase diagrams via experiments or computer simulations can be laborious. We demonstrate that the dispersion relation $\omega(k)$, obtained from dynamical density functional…

We introduce a prime number generator in the form of a stochastic algorithm. The character of such algorithm gives rise to a continuous phase transition which distinguishes a phase where the algorithm is able to reduce the whole system of…

Exact characterization of phase transitions requires sufficient configurational sampling, necessitating efficient and accurate potential energy surfaces. Molecular force fields with computational efficiency and physical interpretability are…

We set out to explore the possibility of investigating the critical behavior of systems with first-order phase transition using deep machine learning. We propose a machine learning protocol with ternary classification of instantaneous spin…

Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…

Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one…

The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimentally. In order to combat this, first-principles methods have…

The simulation of electronic properties is a pivotal issue in modern electronic structure theory, driving significant efforts over the past decades to develop protocols for computing energy derivatives. In this work, we address this problem…

We start from the polynomic interatomic potentials introduced by Wojde{\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's…