相关论文: Reliable thermodynamic estimators for screening mu…
The enthalpy of mixing in the liquid phase is an important property for predicting phase formation in alloys. It can be estimated in a large compositional space from pair wise interactions between elements, for which machine learning has…
The investigation of the processes of mineral deposit formation and their history is a fundamental task. Solving this task can increase mining efficiency and make a significant contribution to understanding the formation of the Earth's…
A hybrid ab initio theoretical approach for examining thermal properties in magnetic systems of unknown entropy is presented. Commonly used theoretical approaches interrogate thermal properties from Gibbs/Helmholtz free energies, which…
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…
The celebrated antiferromagnetic phase transition was realized in a most recent optical lattice experiment for 3D fermionic Hubbard model [Shao {\it et al}., Nature {\bf 632}, 267 (2024)]. Despite the great achievement, it was observed that…
This work expands on our recently introduced low Mach enthalpy method [1] for simulating the melting and solidification of a phase change material (PCM) alongside (or without) an ambient gas phase. The method captures PCM's volume change…
FeRh has a phase transition from an antiferromagnetic state (low temperature) to a ferromagnetic state (high temperature) at 360 K. Various explanations for this behavior have been proposed over the past 20 years. However, many of the…
Accurately predicting lattice thermal conductivity (kL) from first principles remains a challenge in identifying materials with extreme thermal behavior. While modern lattice dynamics methods enable routine predictions of kL within the…
Accurate prediction of rock thermal conductivity under in-situ conditions is essential for characterizing subsurface heat flow. This study presents a numerical framework based on the Lattice Element Method (LEM) for simulating the effective…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
Lattice dynamics and molecular dynamics studies of the oxides UO2 and Li2O in their normal as well as superionic phase are reported. Lattice dynamics calculations have been carried out using a shell model in the quasiharmonic approximation.…
Melting and solidification processes are often affected by natural convection of the liquid, posing a multi-physics problem involving fluid flow, convective and diffusive heat transfer, and phase-change reactions. Enthalpy methods formulate…
We observe that the yield strength of a variety of materials, including highly structured and densely packed metals, alloys and semi-crystalline polymers is reasonably approximated by the thermal energy density of the material. This…
The advent of caloric materials for magnetocaloric, elastocaloric, and electrocaloric cooling is changing the landscape of solid state cooling technologies with potentials for high-efficiency and environmentally-friendly residential and…
Lattice thermal conductivity (LTC) is a critical parameter for thermal transport properties, playing a pivotal role in advancing thermoelectric materials and thermal management technologies. Traditional computational methods, such as…
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…
We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two phase thermodynamic (2PT) model based on a decomposition of the velocity autocorrelation function into…
We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on \emph{ab initio} molecular dynamics followed by a mapping onto a model…
One of the greatest challenges when designing new technologies that make use of non-trivial quantum materials is the difficulty associated with predicting material-specific properties, such as critical temperature, gap parameter, etc. There…