相关论文: Comparison between classical potentials and ab ini…

The generalized stacking fault (GSF) energy surfaces have received considerable attention due to their close relation to the mechanical properties of solids. We present a detailed study of the GSF energy surfaces of silicon within the…

The stability of the perfect screw dislocation in silicon has been investigated using both classical potentials and first-principles calculations. Although a recent study by Koizumi et al . stated that the stable screw dislocation was…

In the last few years, much efforts have gone into developing universal machine-learning potentials able to describe interactions for a wide range of structures and phases. Yet, as attention turns to more complex materials including alloys,…

We present a new technique aimed at preventing plane-wave based total energy and stress calculations from the effect of abrupt changes in basis set size. This s cheme relies on the interpolation of energy as a function of the number of…

We describe a simple annealing procedure to obtain the Hugoniot locus (states accessible by a shock wave) for a given material in a computationally efficient manner. We apply this method to determine the Hugoniot locus in bulk silicon from…

This paper proposes a systematic generalized formulation for calculating both atomic shuffling and shear candidates for a given compound twinning mode in hexagonal closed-packed metals. Although shuffles play an important role in the…

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…

In spite of remarkable developments in the field of advanced materials, silicon remains one of the foremost semiconductors of the day. Of enduring relevance to science and technology is silicon's nanomechanical behaviour including phase…

The Peierls stress of the a/2<110> screw dislocation belonging to the shuffle set is calculated for silicon using density functional theory. We have checked the effect of boundary conditions by using two models, the supercell method where…

The effect of hydrostatic strain and of interstitial hydrogen on the elastic properties of $\alpha$-iron is investigated using \textit{ab initio} density-functional theory calculations. We find that the cubic elastic constants and the…

We investigate the stationary flow of a colloidal gel under an inhomogeneous external shear force using adaptive Brownian dynamics simulations. The interparticle forces are derived from the Stillinger-Weber potential, where the three-body…

The geometric, electronic and magnetic properties of silicene-related systems present the diversified phenomena through the first-principles calculations. The critical factors, the group-IV monoelements, buckled/planar structures, stacking…

We demonstrate the induction of a giant Rashba-type spin-splitting on a semiconducting substrate by means of a Bi trimer adlayer on a Si(111) wafer. The in-plane inversion symmetry is broken so that the in-plane potential gradient induces a…

In this article we report the results of global structural optimization of the Si(114) surface, which is a stable high-index orientation of silicon. We use two independent procedures recently developed for the determination of surface…

Stencil computations consume a major part of runtime in many scientific simulation codes. As prototypes for this class of algorithms we consider the iterative Jacobi and Gauss-Seidel smoothers and aim at highly efficient parallel…

The calculation of the equilibrium optical properties of bulk silicon by using the Bethe--Salpeter equation solved in the Kohn--Sham basis represents a cornerstone in the development of an ab--initio approach to the optical and electronic…

The strain-energy formulation of nonlinear elasticity can be extended to the case of significant compression by modulating suitable strain energy terms by a function of relative volume. For isotropic materials this can be accomplished by…

We investigate recovery of the (Schr\"odinger) potential function from many boundary measurements at a large wavenumber. By considering such a linearized form, we obtain a H\"older type stability which is a big improvement over a…

We present here potential dependent mechanical properties of amorphous silicon studied through molecular dynamics (MD) at low temperature. On average, the localization of elementary plastic events and the co-ordination defect-sites appears…

The influence of alternating shear orientation and strain amplitude of cyclic loading on yielding in amorphous solids is investigated using molecular dynamics simulations. The model glass is represented via a binary mixture that was rapidly…