相关论文: Reliable thermodynamic estimators for screening mu…
The performance of density functional theory (DFT) approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determined enthalpies of formation from elemental phases, {\Delta}Hf.…
We show that for any liquid or solid with strong correlation between its $NVT$ virial and potential-energy equilibrium fluctuations, the temperature is a product of a function of excess entropy per particle and a function of density,…
Transforming CO$_2$ into methanol represents a crucial step towards closing the carbon cycle, with thermoreduction technology nearing industrial application. However, obtaining high methanol yields and ensuring the stability of…
Predicting the melting temperature (Tm) of multi-component and high-entropy alloys (HEAs) is critical for high-temperature applications but computationally expensive using traditional CALPHAD or DFT methods. In this work, we develop a…
The experimental calorimetric two-state criterion requires the van't Hoff enthalpy $\Delta H_{\rm vH}$ around the folding/unfolding transition midpoint to be equal or very close to the calorimetric enthalpy $\Delta H_{\rm cal}$ of the…
An inverse problem for a stationary heat transfer process is studied for a totally isolated bar on its lateral surface, made up of two consecutive sections of different, isotropic and homogeneous materials, perfectly assembly, where one of…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
High entropy alloys (HEAs) are promising magnetocaloric materials with tunable operating temperature conditions using compositional modifications. Here, we combine experiments and first principles based spin modelling to engineer…
Advances in next-generation hypersonic hot structures, high heat-flux fusion or fission components, and laser based additive manufacturing depend on reliable solid state thermal conductivity data at high and ultrahigh temperatures, where…
Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gradient approximation based on the density functional theory.…
Despite vibrational properties being critical for the ab initio prediction of the finite temperature stability and transport properties of solids, their inclusion in ab initio materials repositories has been hindered by expensive…
Transition state calculation is a critical technique to understand and predict versatile dynamical phenomena in solids. However, the transition state results obtained at zero Kelvin are often utilized for prediction or interpretation of…
Conventional barocaloric materials typically exhibit limited operating temperature ranges. In contrast, KPF$_6$ has recently been reported to achieve an exceptional all-temperature barocaloric effect (BCE) via pressure-driven phase…
Fe II emission lines are observed from nearly all classes of astronomical objects over a wide spectral range from the infrared to the ultraviolet. To meaningfully interpret these lines, reliable atomic data are necessary. In work presented…
Using Ba(Fe$_{0.975}$Co$_{0.025}$)$_2$As$_{2}$ as an exemplar material exhibiting second order electronic-nematic and antiferromagnetic transitions, we present measurements that reveal anomalies in the elastoresistance $\left(\frac{\partial…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
Currently existing energy-stable parametric finite element methods for surface diffusion flow and other flows are usually limited to first-order accuracy in time. Designing a high-order algorithm for geometric flows that can also be…
Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition. Conventional phase diagram generation involves experimentation to provide an initial…
Coarse-grain Lagrangian methods, such as Dissipative Particle Dynamics ( Hoogerbrugge et al., EPL, 1992), are suitable for describing mesoscopic fluid systems that include thermal fluctuations. However, the realistic simulation of liquids…
Since the internal temperature is less accessible than surface temperature, there is an urgent need to develop accurate and real-time estimation algorithms for better thermal management and safety. This work presents a novel framework for…