Analytic elastic coefficients in molecular calculations

Analytic elastic coefficients in molecular calculations: Finite strain ...

Here, we revisit the theory behind zero-temperature, finite-strain elastic moduli and extend it to explicitly consider nonaffine displacements.

Analytic elastic coefficients in molecular calculations: Finite strain ...

Analytic elastic coefficients in molecular calculations: Finite strain, nonaffine displacements, and many-body interatomic potentials. Jan ...

Analytic elastic coefficients in molecular calculations: Finite strain ...

Analytic elastic coefficients in molecular calculations: Finite strain, non-affine displacements, and many-body interatomic potentials ... Elastic ...

Analytic elastic coefficients in molecular calculations: Finite strain ...

NASA/ADS · Analytic elastic coefficients in molecular calculations: Finite strain, nonaffine displacements, and many-body interatomic potentials.

Analytic elastic constants in molecular calculations: Finite strain, non ...

While conceptually simple, the treatment of elastic constants is complicated by two factors not yet having been concurrently discussed: finite- ...

(PDF) Analytic elastic coefficients in molecular calculations: Finite ...

Home · Engineering · Materials Engineering · Elasticity. ArticlePDF Available. Analytic elastic coefficients in molecular calculations: Finite strain, nonaffine ...

Analytic elastic coefficients in molecular calculations: Finite strain ...

Analytic elastic coefficients in molecular calculations: Finite strain, nonaffine displacements, and many-body interatomic potentials · 3 Citations · 111 ...

Elasticity coefficient - Wikipedia

The power-law expansions used in the analysis invoke coefficients called kinetic orders, which are equivalent to the elasticity coefficients. Bruce Clarke in ...

Calculation of Elastic Constants Using Molecular Dynamics

Ray and Rahman have developed a useful method to determine elastic constants in molecular dynamics computer simulations.

Numerical and analytical calculations of the elastic coefficients of...

... Analytic elastic coefficients in molecular calculations: Finite strain, nonaffine displacements, and many-body interatomic potentials | Elastic moduli are ...

Molecular dynamics analysis of elastic properties and new phase ...

We study carefully the dependence of the results of elastic constants calculations on the deformation rates. The system size effects are ...

Analytic elastic coefficients in molecular calculations: Finite ... - HAL

Analytic elastic coefficients in molecular calculations: Finite strain, nonaffine displacements, and many-body interatomic potentials. Jan Grießer, Lucas ...

ElasTool: An automated toolkit for elastic constants calculation

Thus, a smaller number of strain sets and more efficient strain sets are urgently needed to improve the computational efficiency of elastic constants. An ...

zhongliliu/elastool: A toolkit for automatic calculation and analysis of ...

ElasTool offers a flexible approach to determining elastic constants and mechanical properties of various materials at zero and finite temperatures and ...

Molecular dynamics analysis of elastic properties and new phase ...

... molecular dynamics method with the TIP4P/Ice water model. We study carefully the dependence of the results of elastic constants calculations ...

An analytical molecular mechanics model for the elastic properties ...

Then, the nine independent elastic constants are evaluated systematically using the formulae. The analytical model is finally validated by ...

Elastic Coefficients of β-HMX as Functions of Pressure and ... - MDPI

... molecule force field. The elastic stiffness tensor components were calculated as derivatives of the Cauchy stress tensor components with ...

Nonlinear elastic behavior of 2D materials using molecular statics ...

Constitutive models involve a set of material specific elastic constants that need to be determined using experiments or simulations. In the case of Murnaghan's ...

A novel atomistic approach to determine strain-gradient elasticity ...

impossible to calculate the dynamical matrix analytically and hence the coefficients ... Molecular dynamics calculations of elastic constants for a crystalline.

Analytical solutions and numerical tests of elastic and failure ...

The model of quartz was used as an example to validate the formulas and test the errors. The simulated results show that E and v converge to ...