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Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…
We explore the relationship between a machine-learned structural quantity (softness) and excess entropy in simulations of supercooled liquids. Excess entropy is known to scale well the dynamical properties of liquids, but this…
Star block copolymers (s-BCPs) have potential applications as novel surfactants or amphiphiles for emulsification, compatbilization, chemical transformations and separations. s-BCPs are star-shaped macromolecules comprised of linear chains…
This research aims at comparative analysis of shear strength prediction at slab-column connection, unifying machine learning, design codes and Finite Element Analysis. Current design codes (CDCs) of ACI 318-19 (ACI), Eurocode 2 (EC2),…
The paper presents a short overview of the theoretical, numerical and experimental works on the critical behavior of a dilute polymer solution of long-flexible polymer chains confined in semi-infinite space restricted by a surface or in a…
We have used density functional perturbation theory to investigate the stiffness of interatomic bonds in small clusters of Si, Sn and Pb. As the number of atoms in a cluster is decreased, there is a marked shortening and stiffening of…
Solute clusters affect the physical properties of alloys. Knowledge of the atomic structure of solute clusters is a prerequisite for material optimisation. In this study, solute clusters in a rapid-hardening Al-Cu-Mg alloy were…
The scaled particle theory (SPT) approximation is applied for the study of the influence of a porous medium on the isotropic-nematic transition in a hard spherocylinder fluid. Two new approaches are developed in order to improve the…
In this paper, we present a 2D numerical model developed to simulate the dynamics of soft, deformable particles. To accommodate significant particle deformations, the particle surface is represented as a narrow shell composed of mass points…
Ab initio simulations of dislocations are essential to build quantitative models of material strength, but the required system sizes are often at or beyond the limit of existing methods. Many important structures are thus missing in the…
On the basis of the classical dislocation theory, the Solid Solution Hardening (SSH) is commonly ascribed to the pinning of the edge dislocations. At the atomic level, the theoretical study of the dislocation cores contrasts with such a…
Solute trapping is an important phenomenon in rapid solidification of alloys, for which the continuous growth model (CGM) is a popular sharp interface theory. Using matched asymptotic analysis, we show how to quantitatively map the sharp…
The use of a special quasirandom structure (SQS) is a rational and efficient way to approximate random alloys. A wide variety of physical properties of metallic and semiconductor random alloys have been successfully estimated by a…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
Simulation techniques are providing with each passing day a deeper insight into the structure and properties of materials. Two main obstacles appear for the cooperation of simulation and experiment: on the one hand, the frequent lack of a…
Nanometric solid solution alloys are utilized in a broad range of fields, including catalysis, energy storage, medical application, and sensor technology. Unfortunately, the synthesis of these alloys becomes increasingly challenging as the…
According to classical Miedema theory, reducing crystals to the order of nanometer sizes might greatly modulate the mixing enthalpy of elements, thus enabling the invention of a lot of new bulk-immiscible alloys. Although numerous alloys…
Predicting the structural response of advanced multiphase alloys and understanding the underlying microscopic mechanisms that are responsible for it are two critically important roles modeling plays in alloy development. An alloys…
Accurate prediction of shear strength parameters in Municipal Solid Waste (MSW) remains a critical challenge in geotechnical engineering due to the heterogeneous nature of waste materials and their temporal evolution through degradation…
A simulation strategy based in the finite element model was developed to model the corrosion and mechanical properties of biodegradable Mg scaffolds manufactured by laser power bed fusion after immersion in simulated body fluid. Corrosion…