Related papers: Phase transitions in titanium with an analytic bon…

Grain boundaries (GBs) profoundly influence the properties and performance of materials, emphasizing the importance of understanding the GB structure and phase behavior. As recent computational studies have demonstrated the existence of…

Phase-pure synthesis has been a major challenge for metal oxynitrides due to their sensitivity to synthesis conditions and the limited understanding of the underlying thermodynamics. The beta-phase tantalum oxynitride (beta-TaON), a…

We develop a unified view of topological phase transitions (TPTs) in solids by revising the classical band theory with the inclusion of topology. Re-evaluating the band evolution from an "atomic crystal" [a normal insulator (NI)] to a solid…

Titanium dioxide (TiO2) is a key material in optoelectronic and energy conversion technologies, including solar cells and photocatalysis. However, integrating TiO2 into flexible or temperature-sensitive devices requires deposition…

Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally…

There exists a geometric phase for a quantum state during the adiabatic evolution of the system. If the adiabatic procedure happens between the system and the environment interacting with it similar to Born-Oppenheimer (BO) approximation,…

We introduce a new class of machine learning interatomic potentials - fast General Two- and Three-body Potential (GTTP), which is as fast as conventional empirical potentials and require computational time that remains constant with…

We demonstrate an approach for calculating temperature-dependent quantum and anharmonic effects with beyond density-functional theory accuracy. By combining machine-learned potentials and the stochastic self-consistent harmonic…

In this combined experimental and simulation study, we utilize bond-order topology to quantitatively match particle volume fraction in mechanically uniformly compressed colloidal suspensions with temperature in atomistic simulations. The…

Experimental realizations of a variety of atomic binary Bose-Fermi mixtures have brought opportunities for studying composite quantum systems with different spin-statistics. The binary atomic mixtures can exhibit a structural transition…

BaTiO3 (BTO) is one of the most interesting classes of perovskite materials. The present study has been complied to explore some physical properties such as mechanical, vibrational, thermo-physical, and temperature dependent thermodynamic…

A combination of quantum mechanics calculations with machine learning (ML) techniques can lead to a paradigm shift in our ability to predict materials properties from first principles. Here we show that on-the-fly training of an interatomic…

The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…

We consider the idea of bond ordering as a model for glass transition: a generic covalently bonded liquid may substantially reduce its energy through bond ordering, without undergoing significant structural order. This concept is developed…

Electronic, structural and thermodynamic properties of the equiatomic alloy TiZr are calculated within the electron density functional theory and the Debye-Gruneisen model. The calculated values of the lattice parameters a and c/a agree…

Extensive first principles calculations are carried out to investigate gold-promoted TiO2(110) surfaces in terms of structure optimizations, electronic structure analyses, ab initio thermodynamics calculations of surface phase diagrams, and…

MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…

Ordered intermetallics are long believed to be the final products of the aging of U-Nb solid solutions at low temperatures, a crucial property for the practical applications of this alloy in engineering and industry. However, such…

The structural, electronic, mechanic, vibrational and thermodynamic properties of Ti2SiB which is a hypothetical MAX phase compound, have been investigated using density functional theory calculations. The structural optimization of Ti2SiB…

Barium titanate (BTO) is a representative perovskite oxide that undergoes three first-order ferroelectric phase transitions related to exceptional functional properties. In this work, we develop two atomic cluster expansion (ACE) models for…