相关论文: Predicting synthesis window of beta-TaON with ther…
Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is…
High-entropy alloys (HEAs) have attracted increasing attention due to their unique structural and functional properties. In the study of HEAs, thermodynamic properties and phase stability play a crucial role, making phase diagram…
Nonlinear optics at the nanoscale has emerged as a sought-after platform for sensing and imaging applications. The development of these materials is having an impact on fields that include advanced information technology, signal processing…
The Adiabatic Flame Temperature (AFT) in combustion represents the maximum attainable temperature at which the chemical energy in the reactant fuel is converted into sensible heat in combustion products without heat loss. AFT depends on the…
Reconfigurable or programmable photonic devices are rapidly growing and have become an integral part of many optical systems. The ability to selectively modulate electromagnetic waves through electrical stimuli is crucial in the advancement…
We calculate thermodynamic potentials and their derivatives for the three-dimensional $O(2)$ model using tensor-network methods to investigate the well-known second-order phase transition. We also consider the model at non-zero chemical…
Preparation of quantum thermal states of many-body systems is a key computational challenge for quantum processors, with applications in physics, chemistry, and classical optimization. We provide a simple and efficient algorithm for thermal…
The overall solid-to-solid phase transformation kinetics under non-isothermal conditions has been modeled by means of a differential equation method. The method requires provisions for expressions of the fraction of the transformed phase in…
We have performed molecular dynamics simulations using a shell model potential developed by fitting first principles results to describe the behavior of the relaxor-ferroelectric (1-x)PbMg1/3Nb2/3O3-xPbTiO3 (PMN-xPT) as function of…
This research paper explores application of multivariable regression models using only reservoir temperatures for predicting oil and gas production in a Toe-Heal-Air-Injection (THAI) enhanced oil recovery process. This paper discusses…
Metallic transition metal dichalcogenides (TMDs) have exhibited various exotic physical properties and hold the promise of novel optoelectronic and topological devices applications. However, the synthesis of metallic TMDs is based on…
We have performed charge transfer phase formation studies on the donor/acceptor system bis(ethylendithio)tetrathiafulvalene,(BEDT-TTF)/tetracyanoquinodimethane,(TCNQ) by means of physical vapor deposition. We prepared donor/acceptor bilayer…
TiO$_2$ and WO$_3$ are two of the most important earth-abundant electronic materials with applications in countless industries. Recently alloys of WO$_3$ and TiO$_2$ have been investigated leading to improvements of key performance…
The Fe-Si-O ternary system, central to modeling the interiors of terrestrial planets, remains poorly constrained at Terapascal (TPa) pressures characteristic of super-Earth mantles. Using a combination of crystal-structure prediction and ab…
In order to calculate thermal properties in automatic fashion, the Quasi-Harmonic Approximation (QHA) has been combined with the Automatic Phonon Library (APL) and implemented within the AFLOW framework for high-throughput computational…
We investigate the thermodynamics of the recently obtained finite temperature BIon solution of arXiv:1012.1494, focusing on two aspects. The first concerns comparison of the free energy of the three available phases for the finite…
Materials underpin modern technologies, from energy harvesting, storage, and conversion to information and communication technologies. Their functionality is often governed by the interplay between competing phases, as thermodynamic…
The Hf-O system has been modeled by combining existing experimental data and first-principles calculations results through the CALPHAD approach. Special quasirandom structures of $\alpha$ and $\beta$ hafnium were generated to calculate the…
The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and experimental investigation leveraging new theoretical and…
A predictive model for nanoparticle nucleation has not yet been successfully achieved. Classical nucleation theory fails because the atomistic nature of the seed has to be considered since geometrical structure as well as stoichiometry do…