相关论文: Fully analytic valence force field model for the e…
Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…
An analytical formula is derived for particle and energy densities of fermions and bosons, and their ballistic momentum and energy currents for anisotropic energy dispersions in generalized dimensions. The formulation considerably…
When analyzing thermodynamic and kinetic properties of crystals whose anisotropy is not large and the considered effects do not relate to the existence of singled-out directions in crystals, one may use a more simple model of an isotropic…
Motivated by the increasing number of systems featuring multiple bands at low energy, we address the Boltzmann approach to transport in a multiband weakly disordered noninteracting crystal subject to a small electric field. In general, the…
Stable compounds in the V-N system are systematically searched and four new high-pressure phases are found, including C2/m-V$_9$N, Pbam-V$_5$N$_2$, Pnma-V$_2$N and I4/mcm-VN$_2$. V$_2$N undergoes a phase transition from…
In this paper we present a thermodynamically consistent material model which is capable of modelling ductile-to brittle failure mode transition in ductile material undergoing deformations at high strain rates, and demonstrate the…
The determination of renormalized parameters in model Hamiltonians is discussed. A simple model of a 3d compound is studied, and it is shown how higher states can be projected out, resulting in a simpler model with renormalized parameters.…
The temperature dependence of the zero-field splitting (ZFS) between the $|m_{s}=0\rangle$ and $|m_{s}=\pm 1\rangle$ levels of the nitrogen-vacancy (NV) center's electronic ground-state spin triplet can be used as a robust nanoscale…
Reproducing the key features of fracture behavior under multiaxial stress states is essential for accurate modeling. Experimental evidence indicates that three intrinsic material properties govern fracture nucleation in elastic materials:…
Symmetry-determined nonlinear normal modes, which describe large-amplitude vibrations of diamond lattice, are studied by specific group-theoretical methods. For two of these modes, corresponding to vibrational state with and without…
Accurate identification of nonlinear material parameters from three-dimensional full-field deformation data remains a challenge in experimental mechanics. The virtual fields method (VFM) provides a powerful, computationally efficient…
The model of Zhao and Suo can be readily generalized to predict the critical breakdown electric field $E_c$ value of elastomers with arbitrary elastic strain energy function. An explicit expression for $E_c$ is presented for elastomeric…
Noncovalent interactions--vdW dispersion, hydrogen/halogen bonding, ion-$\pi$, and $\pi$-stacking--govern structure, dynamics, and emergent phenomena in materials and molecular systems, yet accurately learning them alongside covalent forces…
We generalise the non-affine theory of viscoelasticity for use with large, well-sampled systems of arbitrary chemical complexity. Having in mind predictions of mechanical and vibrational properties of amorphous systems with atomistic…
We introduce the concept of effective phononic crystals, which combine periodicity with varying isotropic material properties to force periodic coefficients in the elastic equations of motion in a non-Cartesian basis. Periodic coefficients…
We report extensive numerical simulations of different models of 2D polymer rings with internal elasticity. We monitor the dynamical behavior of the rings as a function of the packing fraction, to address the effects of particle deformation…
Nitriding introduces nitrides into the surface of steels, significantly enhancing the surface me-chanical properties. By combining the variable composition evolutionary algorithm and first-principles calculations based on density functional…
Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…
We present a model for electron-ion transport in Warm Dense Matter that incorporates Coulomb coupling effects into the quantum Boltzmann equation of Uehling and Uhlenbeck through the use of a statistical potential of mean force. Although…
Accurate models of alkali and halide ions in aqueous solution are necessary for computer simulations of a broad variety of systems. Previous efforts to develop ion force fields have generally focused on reproducing experimental measurements…