Related papers: Ab initio based empirical potential applied to tun…
Dynamic buckling of an elastic column under compression at constant speed is investigated assuming the first-mode buckling. Two cases are considered: (i) an imperfect column (Hoff's statement), and (ii) a perfect column having an initial…
We show that the Gaussian Approximation Potential machine learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total…
The calculation of the effective potential for fixed-end and toroidal rigid $p$-branes is performed in the one-loop as well as in the $1/d$ approximations. The analysis of the involved zeta-functions (of inhomogeneous Epstein type) which…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…
The behavior of hydrogen in iron and iron alloys is of interest in many fields of physics and materials science. To enable large-scale molecular dynamics simulations of systems with Fe-H interactions, we develop, based on density-functional…
The behavior of metals at high pressure is of great importance to the fields of shock physics, geophysics, astrophysics, and nuclear materials. In order to further understand the properties of metals at high pressures we studied the…
The influence of the bending rigidity of a flexible heaving wing on its propulsive performance in a two-dimensional imposed parallel flow is investigated in the inviscid limit. Potential flow theory is used to describe the flow over the…
In this work we study in a formal way the density dependent hadron field theory at finite temperature for nuclear matter. The thermodynamical potential and related quantities, as energy density and pressure are derived in two different…
We perform nanoindentation simulations for both the prototypical face-centered cubic metal copper and the body-centered cubic metal tungsten with a new adaptive-precision description of interaction potentials including different accuracy…
Understanding the size- and shape-dependent properties of platinum nanoparticles is critical for enabling the design of nanoparticle-based applications with optimal and potentially tunable functionality. Toward this goal, we evaluated nine…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
We describe how density-functional theory, well-known for its many uses in ab initio calculations of electronic structure, can be used to study the ground state of inhomogeneous model Hamiltonians. The basic ideas and concepts are discussed…
Tungsten exhibits exceptional temperature and radiation resistance, making it well-suited for applications in extreme environments such as nuclear fusion reactors. Additive manufacturing offers geometrical design freedom and rapid…
A detailed understanding of the material response to rapid compression is challenging and demanding. For instance, the element gold under dynamic compression exhibits complex phase transformations where there exist some large discrepancies…
We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the volume-conserving strained structures using the…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…
Exact solutions for the elastic and thermodynamic properties for the wormlike chain model are elaborated in terms of Mathieu functions. The smearing of the classical Euler buckling instability for clamped polymers is analyzed for the…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…