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First principles calculations of the electronic structure of trigonal iron were performed using density function theory. The results are used to predict lattice spacings, magnetic moments and elastic properties; these are in good agreement…

Hydrogen threatens the structural integrity of metals and thus predicting hydrogen-material interactions is key to unlocking the role of hydrogen in the energy transition. Quantifying the interplay between material deformation and hydrogen…

We investigate a rheological property of a dense granular material under shear. By a numerical experiment of the system with constant volume, we find a critical volume fraction at which the shear stress and the pressure behave as power-law…

We present a physical model for turbulent friction on rough surfaces with regularly distributed roughness elements. Wall shear stresses are expressed as functions of physical quantities. Surfaces with varying roughness densities and…

The screening of novel materials is an important topic in the field of materials science. Although traditional computational modeling, especially first-principles approaches, is a very useful and accurate tool to predict the properties of…

Inorganic crystal materials have broad application potential due to excellent physical and chemical properties, with elastic properties (shear modulus, bulk modulus) crucial for predicting materials' electrical conductivity, thermal…

Design of large composite structures requires understanding the scaling of their mechanical properties, an aspect often overlooked in the literature on composites. This contribution analyzes, experimentally and numerically, the…

Predicting residual stresses has always been a topic of significance due to its implications in the development of enhanced materials and better processing conditions. In this work, an analytical model for prediction of residual stresses is…

We formulate a theoretical model of the shear failure of a thin film tethered to a rigid substrate. The interface between film and substrate is modeled as a cohesive layer with randomly fluctuating shear strength/fracture energy. We…

A new approach to defining the effective fracture toughness for heterogeneous materials is proposed. This temporal averaging approach is process-dependent, incorporating the crack velocity and material toughness. The effectiveness of the…

Soft materials may break irreversibly upon applying sufficiently large shear oscillations, a process which physical mechanism remains largely elusive. In this work, the rupture of protein gels made of sodium caseinate under an oscillatory…

The inherent flexibility of two dimensional materials allows for efficient manipulation of their physical properties through strain application, which is essential for the development of advanced nanoscale devices. This study aimed to…

Investigating the main determinants of the mechanical performance of metals is not a simple task. Already known physical inspired qualitative relations between 2D microstructure characteristics and 3D mechanical properties can act as the…

In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of four different embedded-atom type potential models of iron is compared. The calculations were done by the nested…

In this contribution, we present a new Materials Knowledge System framework for microstructure-sensitive predictions of effective stress--strain responses in composite materials. The model is developed for composites with a wide range of…

Soft materials including elastomers and gels are pervasive in biological systems and technological applications. Whereas it is known that intrinsic fracture energies of soft materials are relatively low, how the intrinsic fracture energy…

Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications. Despite considerable ongoing research efforts, crystal…

A methodology to test the interlayer bonding strength of two-dimensional (2D) surfaces and associated one (1D)- and two (2D)- dimensional surface defects using scanning tunneling microscope tip-induced deformation, is demonstrated. Surface…

We consider the point indentation of a pressurized, spherical elastic shell. Previously it was shown that such shells wrinkle once the indentation reaches a threshold value. Here, we study the behaviour of this system beyond the onset of…

This paper introduces an extended tensor decomposition (XTD) method for model reduction. The proposed method is based on a sparse non-separated enrichment to the conventional tensor decomposition, which is expected to improve the…