Two papers related to MD simulation of BaTiO3 were published.

  • Genki Deguchi, et al., “Asymmetric Domain Nucleation from Dislocation Core in Barium Titanate: Molecular Dynamics Simulation using Machine-Learning Potential through Active Learning”, Phys. Status Solidi RRL, (2023). DOI:10.1002/pssr.202300292
  • Hikaru Azuma, et al., “Tuning Ferroelectric Properties of Barium Titanate by Lateral Strain: A Molecular Dynamics Simulation Study”, Phys. Status Solidi RRL, (2023). DOI:10.1002/pssr.202300290

Recent posts

Make AlMgSi-system LAMMPS file using ASE

A bit Math first To get $y$-at%Mg2Si for the 1.2wt%Mg2Si system, calculate the following simultaneous equations, $$\begin{aligned} \frac{(\text{Mg$_2$Si})_y}{\text{Al}_x +(\text{Mg$_2$Si})_y} &=& 0.012, \ x + y &=& 1, \end{aligned}$$ using masses, Al=26,981, Mg=24.305, and Si=28.085. We get $y\simeq 0.00425$. In case of 32000-atom system If we put (20,20,20) cubic FCC cells including 4 atoms in the simulation box, the box contains 32,000 atoms. In the 32000-atom system, $$32000*y \simeq 32000 *0.00425 \sim 136,$$

Use argsort

Numpyパッケージにリストを並び替えるための argsort という関数があるが,その使い方がちょいと難しいからメモ. >>> a= np.array([3,1,2]) >>> b= np.argsort(a) >>> b array([1, 2, 0]) >>> a array([3, 1, 2]) >>> c=