Related papers: Ab-initio simulation and experimental validation o…
Nanoindentation is a powerful tool capable of providing fundamental insights of material elastic and plastic response at the nanoscale. Alloys at nanoscale are particularly interesting as the local heterogeneity and deformation mechanism…
The parameters of many-body potentials for Co, Nb and Zr metals, based on the embedded-atom method, have been systematically derived. The analytical potential scheme allows us to reproduce correctly the cohesive energies and structural…
Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential…
We present an \textit{ab initio} auxiliary field quantum Monte Carlo method for studying the electronic structure of molecules, solids, and model Hamiltonians at finite temperature. The algorithm marries the \textit{ab initio} phaseless…
Titanium and its alloys are technologically important materials that display a rich phase behaviour. In order to enable large-scale, realistic modelling of Ti and its alloys on the atomistic scale, Machine Learning Interatomic Potentials…
The mechanical properties of metallic nanostructures are governed not only by topology but also by crystal symmetry and face-specific surface physics, which are typically absent from continuum topology optimization. We develop an…
Electronic, structural and thermodynamic properties of the equiatomic alloy TiZr are calculated within the electron density functional theory and the Debye-Gruneisen model. The calculated values of the lattice parameters a and c/a agree…
Due to their remarkable mechanical and chemical properties, Ti-Al based materials are attracting considerable interest in numerous fields of engineering, such as automotive, aerospace, and defense. With their low density, high strength, and…
Fe-B-Si system is a matrix for synthesis of new functional materials with exceptional magnetic and mechanical properties. Progress in this area is associated with the search for optimal doping conditions. This theoretical and experimental…
Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions Ga$_2$Se, GaSe and Ga$_2$Se$_3$, and of the GaSe and Ga$_2$Se$_3$ crystals. The calculated…
We present adaptive finite element simulations of dendritic and eutectic solidification in binary and ternary alloys. The computations are based on a recently formulated phase-field model that is especially appropriate for modelling…
Density-functional theory forces, stresses and energies comprise a database from which the optimal parameters of a spline-based empirical potential combining Stillinger-Weber and modified embedded-atom forms are determined. Accuracy of the…
Phase diagrams supported by density functional theory methods can be crucial for designing high-entropy alloys that are subset of multi-principal$-$element alloys. We present phase and property analysis of quinary…
In order to efficiently explore the nearly infinite composition space in multicomponent solid solution alloys, it is important to establish predictive design strategies and use computation-aided methods. In the present work, we demonstrated…
Several research groups have recently reported {\em ab initio} calculations of the melting properties of metals based on density functional theory, but there have been unexpectedly large disagreements between results obtained by different…
The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT). However, running large simulation cells with DFT is…
First-principle based molecular-dynamics simulations have been performed for binary Cu$_x$Ti$_{1-x}$ (x = 0.31, 0.50, and 0.76) alloys to investigate the relationship between local structure and dynamical properties in the liquid and…
Tailoring and improving material properties by alloying is a long-known and used concept. Recent research has demonstrated the potential of ab initio calculations in understanding the material properties at the nanoscale. Here we present a…
The putative ground-state structures of 13-atom Cu and Ag clusters have been studied using ${\it ab \: initio}$ molecular-dynamics (AIMD) simulations based on the density-functional theory (DFT). An ensemble of low-energy configurations,…
We present a formalism for coupling a density functional theory-based quantum simulation to a classical simulation for the treatment of simple metallic systems. The formalism is applicable to multiscale simulations in which the part of the…