Geodesic
Determination of mechanical properties of a material modeled using the molecular dynamics method
Vestnik Samarskogo universiteta. Estestvennonaučnaâ seriâ, Tome 27 (2021) no. 4, pp. 14-21 Cet article a éte moissonné depuis la source Math-Net.Ru

Voir la notice de l'article

The article discusses a method for determining the elastic constants of a material modeled using the molecular dynamics method in the LAMMPS package (Large-scale Atomic/Molecular Massively Parallel Simulator). The purpose of the study is to calculate the matrix of elastic constants $C_{ij}$ or the compliance coefficients $S_{ij}$ of materials. Knowing them, elastic modulus is calculated along certain directions and shear in shear systems, as well as the Poisson's ratio. Extreme values of mechanical constants can be calculated. In addition, linear combinations of elastic constants that have a physical meaning can be determined. FCC single crystals of copper and aluminum were selected as examples for modeling. The ELATE - Elastic tensor analysis computational and graphical package is used to visualize elastic properties.
Keywords: elastic modules, molecular dynamics method
Mots-clés : LAMMPS. 
@article{VSGU_2021_27_4_a1,
     author = {O. N. Belova},
     title = {Determination of mechanical properties of a material modeled using the molecular dynamics method},
     journal = {Vestnik Samarskogo universiteta. Estestvennonau\v{c}na\^a seri\^a},
     pages = {14--21},
     year = {2021},
     volume = {27},
     number = {4},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VSGU_2021_27_4_a1/}
}
TY  - JOUR
AU  - O. N. Belova
TI  - Determination of mechanical properties of a material modeled using the molecular dynamics method
JO  - Vestnik Samarskogo universiteta. Estestvennonaučnaâ seriâ
PY  - 2021
SP  - 14
EP  - 21
VL  - 27
IS  - 4
UR  - http://geodesic.mathdoc.fr/item/VSGU_2021_27_4_a1/
LA  - ru
ID  - VSGU_2021_27_4_a1
ER  - 
%0 Journal Article
%A O. N. Belova
%T Determination of mechanical properties of a material modeled using the molecular dynamics method
%J Vestnik Samarskogo universiteta. Estestvennonaučnaâ seriâ
%D 2021
%P 14-21
%V 27
%N 4
%U http://geodesic.mathdoc.fr/item/VSGU_2021_27_4_a1/
%G ru
%F VSGU_2021_27_4_a1
O. N. Belova. Determination of mechanical properties of a material modeled using the molecular dynamics method. Vestnik Samarskogo universiteta. Estestvennonaučnaâ seriâ, Tome 27 (2021) no. 4, pp. 14-21. http://geodesic.mathdoc.fr/item/VSGU_2021_27_4_a1/

[1] Interatomic Potentials Repository, https://www.ctcms.nist.gov/potentials

[2] LAMMPS Molecular Dynamics Simulator, http://lammps.sandia.gov

[3] ELATE - Elastic tensor analysis, http://progs.coudert.name/elate

[4] Stepanova L.V., Belova O.N., “Coefficients of the williams power expansion of the near crack tip stress field in continuum linear elastic fracture mechanics at the nanoscale”, Theoretical and Applied Fracture Mechanics, 119 (2022), 103298 | DOI

[5] Stepanova L.V., Belova O.N., “Stress intensity factors, T-stresses and higher order coefficients of the Williams series expansion and their evaluation through molecular dynamics simulations”, Mechanics of Advanced Materials and Structures, 2022 | DOI

[6] Stepanova L.V., Belova O.N., “Computation of conventional fracture mechanics parameters via molecular dynamics simulations”, Procedia Structural Integrity, 40:C (2021), 392–405 | DOI