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We carry out strain-controlled in-situ compression experiments of micron-sized tungsten (W) micropillars in the temperature range 300-900 K, together with simulations of three-dimensional discrete dislocation dynamics (DDD) at the same…
A new model has been developed to estimate the flow stress under hot deformation conditions up to the peak of the stress-strain curves. The model is constructed on the basis of the general form of sine functions by introducing an additional…
A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H2 on a metal surface within transition state…
Plasticity is inherent to many engineering materials such as metals. While it can degrade the load-carrying capacity of structures via material yielding, it can also protect structures through plastic energy dissipation. To fully harness…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
A formulation of variational principles in terms of functional integrals is proposed for any type of local plastic potentials. The minimization problem is reduced to the computation of a path integral. This integral can be used as a…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
We reconsider the structure-based route to coarse graining in which the coarse-grained model is defined in such a way to reproduce some distributions functions of the original system as accurately as possible. We consider standard…
This chapter reviews the different methodological aspects of the ab ini-tio modeling of dislocations. Such simulations are now frequently used to study the dislocation core, i.e. the region in the immediate vicinity of the line defect where…
The dynamics of star polymers has been investigated via extensive Molecular- and Brownian Dynamics simulations for a large range of functionality $f$ and packing fraction $\eta$. The calculated isodiffusivity curves display both minima and…
Effective field theory is applied to finite-density systems with an unnaturally large scattering length, such as neutron matter. A new organizational scheme is identified and connected with an expansion in inverse powers of the number of…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
The discovery of ferroelectricity in HfO$_2$-based thin films opens up new opportunities for using this silicon-compatible ferroelectric to realize low-power logic circuits and high-density non-volatile memories. The functional performances…
A high dimensional artificial neural network interatomic potential for Mo is developed. To train and validate the potential density functional theory calculations on structures and properties that correlate to fracture, such as elastic…
Many proteins in cells are capable of sensing and responding to piconewton scale forces, a regime in which conformational changes are small but significant for biological processes. In order to efficiently and effectively sample the…
Using molecular dynamics simulations and integral equations (Rogers-Young, Percus-Yevick and hypernetted chain closures) we investigate the thermodynamic of particles interacting with continuous core-softened intermolecular potential.…
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…
Motivated by unexpected reports of a 26 K superconducting transition in elemental titanium at high pressure, we carry out an accurate ab-initio study of its properties to understand the rationale for this observation. The critical…
This study addresses the modelling of elastic bodies, particularly when the relaxed configuration is unknown or non-existent. We adopt the theory of initially stressed materials, incorporating the deformation gradient and stress state of…
We study the structural and thermodynamic properties of a model of point particles interacting by means of a Gaussian pair potential first introduced by Stillinger [Stillinger F H 1976 J. Chem. Phys. 65, 3968]. By employing integral…