相关论文: Molecular Dynamic Characteristic Temperatures for …
Tribological properties of materials play an important role in engineering applications. Up to now, a number of experimental studies have identified correlations between tribological parameters and the mechanical response. Using molecular…
Predicting polymer glass transition temperatures (Tg) with first-principles fidelity has long remained out of reach, as cooling multi-thousand-atom systems over a broad temperature range at acceptable rates exceeds the computational limits…
We employed molecular dynamics simulations to explore comparatively the thermo-mechanical behavior of two glass materials-an oxide silica glass (SiO2) and a binary Cu-Zr-based metallic alloy (Cu50Zr50)-during shear and elongation…
We aim to investigate relationships between select processing parameters or inputs (composition, temperature, annealing time) and two structural parameters, specifically, the mean radius and volume fraction of the Fe$_3$Si nanocrystals. To…
The Young's modulus $E$ is the key mechanical property that determines the resistance of solids to tension/compression. In the present work, the correlation of the quantity $E$ with such characteristics as the total molar mass $M$ of alloy…
The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavily on ab initio calculations, frequently struggles to…
Chemical design of SiO2-based glasses with high elastic moduli and low weight is of great interest. However, it is difficult to find a universal expression to predict the elastic moduli according to the glass composition before synthesis…
Using density-functional molecular dynamics simulations we analyzed the cooling-rate effects on the physical properties of GeS$_2$ chalcogenide glasses. Liquid samples were cooled linearly in time according to $T(t) = T_0 - \gamma t$ where…
An analytical framework is proposed to describe the elasticity, viscosity and fragility of metallic glasses in relation to their atomic-level structure and the effective interatomic interaction. The bottom-up approach starts with forming an…
A machine learning (ML) method aided by domain knowledge was proposed to predict saturated magnetization (Bs) and critical diameter (Dmax) of soft magnetic metallic glass (MGs). Two datasets were established based on published experimental…
There currently exist no quantitative methods to determine the appropriate conditions for solid-state synthesis. This not only hinders the experimental realization of novel materials but also complicates the interpretation and understanding…
Relaxation processes significantly influence the properties of glass materials. However, understanding their specific origins is difficult, even more challenging is to forecast them theoretically. In this study, using microseconds molecular…
While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…
Establishing the composition-structure-property relationships for amorphous materials is critical for many important natural and engineering processes, including the dissolution of highly complex volcanic glasses. In this investigation, we…
Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational…
We present a proof of concept that machine learning techniques can be used to predict the properties of CNOHF energetic molecules from their molecular structures. We focus on a small but diverse dataset consisting of 109 molecular…
Molecular dynamics simulations were performed for five monatomic metallic liquids and the atomic structural characteristics and dynamical properties were systematically investigated and compared for understanding the underlying structural…
Grain boundary (GB) segregation in magnesium (Mg) substantially influences its mechanical properties and performance. Atomic-scale modelling, typically using ab-initio or semi-empirical approaches, has mainly focused on GB segregation at…
The development by machine learning of models predicting materials' properties usually requires the use of a large number of consistent data for training. However, quality experimental datasets are not always available or self-consistent.…
Recently, machine learning has emerged as an alternative, powerful approach for predicting quantum-mechanical properties of molecules and solids. Here, using kernel ridge regression and atomic fingerprints representing local environments of…