Related papers: Structural, elastic and thermal properties of ceme…
In this paper, a new finite element (FE) model using ABAQUS software was developed to investigate the compressive behavior of Concrete-Filled Steel Circular-Tube (CFSCT) columns. Experimental studies indicated that the confinement offered…
We explore the dependence of a wide set of properties of monohydric alcohols on temperature by using the isobaric-isothermal molecular dynamics computer simulations. Namely, methanol (MeOH), ethanol (EtOH) and 1-propanol (PrOH) alcohols are…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of full shells. The original embedded atom method (EAM) was compared to the more…
In the framework of the suggested in [arxiv:1803.08247 [cond-mat.mtrl-sci]] statistical theory of the equilibrium flow stress, including yield strength, ${\sigma}_y$, of polycrystalline materials under quasi-static (in case of tensile…
Recent experimental works reported observation of the {\omega} structure in steel. Here, stability of the {\omega} structure in steel is investigated based on first-principles with special interests in effects of interstitial C atoms. The…
The finite element method (FEM) is used to study the influence of porosity and pore shape on the elastic properties of model porous ceramics. The Young's modulus of each model was found to be practically independent of the solid Poisson's…
We studied the structural and magnetic properties of the solid solution Fe$_{1-x}$Ni$_{x}$B through theoretical and experimental approaches. Powder X-ray diffraction, X-ray Pair Distribution Function analysis, and energy dispersive X-ray…
The calculation of free energies from first principles in materials is a formidable task which enables the prediction of phase stability with high accuracy; these calculations are complicated in magnetic materials by the interplay of…
Earth's temperature variability can be partitioned into internal and externally-forced components. Yet, underlying mechanisms and their relative contributions remain insufficiently understood, especially on decadal to centennial timescales.…
A modification of an embedded-atom method (EAM)-type potential is proposed for a quantitative description of equilibrium and non-equilibrium properties of metal systems within the molecular-dynamics framework. The modification generalizes…
A simple model based on atom-atom potential has been used to calculate various bulk, structural and thermodynamic properties of pure C_{60} solid by including implicit anharmonicity. The pressure and temperature dependent properties such as…
Mechanical properties of steels are significantly enhanced by retained austenite. Particularly, it has been shown that a recently developed heat-treatment technique called Quenching and Partitioning (Q\&P) stabilises austenite effectively.…
Supersolidity in a dipolar Bose-Einstein condensate (BEC), which is the coexistence of crystalline density modulation and global phase coherence, emerges from the interplay of contact interactions, long-range dipole-dipole forces, and…
We present a computational scheme for total energy calculations of disordered alloys with strong electronic correlations. It employs the coherent potential approximation combined with the dynamical mean-field theory and allows one to study…
Context. We investigate the binding energies of atoms to interstellar dust particles, which play a key role in their growth and evolution, as well as for the chemical reactions on their surfaces. Aims. We aim to compute the binding energies…
Understanding the dynamic properties of the uniform electron gas (UEG) is important for numerous applications ranging from semiconductor physics to exotic warm dense matter. In this work, we apply the maximum entropy method (MEM), as…
We present a theoretical scheme to calculate the elastic constants of magnetic materials in the high-temperature paramagnetic state. Our approach is based on a combination of disordered local moments picture and ab initio molecular dynamics…
The structural parameters of $\epsilon$-FeGe have been determined at ambient conditions using single crystal refinement. Powder diffraction have been carried out to determine structural properties and compressibility for pressures up to 30…
Homogeneous nucleation from aluminum (Al) melt was investigated by million-atom molecular dynamics (MD) simulations utilizing the second nearest neighbor modified embedded atom method (MEAM) potentials. The natural spontaneous homogenous…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…