相关论文: Fully analytic valence force field model for the e…

We demonstrate a robust, scale-factor-free vector magnetometer, which uses a closed-loop frequency-locking scheme to simultaneously track Zeeman-split resonance pairs of nitrogen-vacancy (NV) centers in diamond. Compared with open-loop…

An elastic anomaly, observed in the heavy Fermi liquid state of Ce alloys (for example, CeCu_6 and CeTe), is analyzed by using the infinite-U Anderson lattice model. Four atomic energy levels are assumed for f-electrons. Two of them are…

The phase-field crystal model in its amplitude equation approximation is shown to provide an accurate description of the deformation field in defected crystalline structures, as well as of dislocation motion. We analyze in detail the…

In this study, the Virtual Fields Method (VFM) is applied to identify constitutive parameters of hyperelastic models from a heterogeneous test. Digital image correlation (DIC) was used to estimate the displacement and strain fields required…

A general procedure to investigate the elastic response and calculate the elastic constants of stressed and unstressed materials through continuum field modeling, particularly the phase field crystal (PFC) models, is presented. It is found…

Experimental phonon imaging in diamond anvils cell is demonstrated to be an adequate tool to extract the complete set of elastic constants of single-crystalline silicon up to the ZB$\rightarrow \beta-$Sn transition (10 GPa). Contrary to…

The mechanical properties of a solid, which relate its deformation to external applied forces, are key factors in enabling or disabling the use of an otherwise optimal material in any application, strongly influencing also its service…

In this work, a generalized force-field methodology for the relaxation of large moir\'e heterostructures is proposed. The force-field parameters are optimized to accurately reproduce the structural degrees of freedom of some computationally…

In this paper, we analyze the dependence of elastic constants c_ij on composition for random wurtzite quater- nary AlGayInN alloy in the whole concentration range. The study takes as its starting point the c_ij parameters for zinc blende…

A robust density fitting method for calculating Coulomb matrix elements over Bloch functions based on calculation of two- and three-center matrix elements of the Ewald potential is described and implemented in a Gaussian orbital basis in…

The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…

The neutral silicon--vacancy (SiV$^{0}$) center in diamond combines inversion symmetry with optical emission, making it a robust quantum emitter resilient to stray electric fields. Using first-principles density-functional theory, we…

Fracture toughness $K_{IC}$ plays an important role in materials design. Along with numerous experimental methods to measure fracture toughness of materials, its understanding and theoretical prediction is very important. However,…

Single crystal elastic constants of bcc iron and bct FeC and FeN alloys, martensites, have been evaluated by ab initio calculations based on the density functional theory. The energy of a strained crystal has been computed using the…

In this paper the relaxed micromorphic continuum model with weighted free and gradient micro-inertia is used to describe the dynamical behavior of a real two-dimensional phononic crystal for a wide range of wavelengths. In particular, a…

Ensembles of nitrogen-vacancy (NV) centers in diamonds are widely utilized for magnetometry, magnetic-field imaging and magnetic-resonance detection. They have not been used for magnetometry at zero ambient field because Zeeman sublevels…

In this work we present a detailed computational study of structural and elastic properties of cubic AlGaInN alloys in the framework of Keating valence force field model, for which we perform accurate parametrization based on state of the…

We demonstrate a simple, robust and contactless method for non-destructive testing of magnetic materials such as steel. This uses a fiber-coupled magnetic sensor based on nitrogen vacancy centers (NVC) in diamond without magnetic shielding.…

Realistic estimations on the elastic properties of neutron star matter are carried out with a large strain ($\varepsilon \lesssim 0.5$) in the framework of relativistic-mean-field model with Thomas-Fermi approximation, where various…

We report the results of a numerical investigation of static and dynamic critical behavior of the anisotropic easy-plane Heisenberg model which is used as a model for iron-vanadium magnetic superlattices. Models of iron-vanadium magnetic…