Develop a molecular dynamics approach to simulate the single-/multi-layer CsGeX3 (X = I, Cl, and Br) perovskite stress-strain structure at different temperatures and pressures for solar cell in building energy management

Effects of Internal Stress and Hydrogen Penetration on the Performance of Er2O3 Coatings as Hydrogen Permeation Barriers

“…This phenomenon was especially distinct for Er 2 O 3 -20L, which had a higher internal stress. To further understand the impact of the hydrogen isotope penetration on the Er 2 O 3 mechanical properties, the dependences of both tensile stress–strain and compressive stress–strain of the Er 2 O 3 coatings on hydrogen concentration were investigated through molecular dynamics calculations. − The penetration of hydrogen atoms substantially negatively affected the fracture strength of the Er 2 O 3 . Figure presents structural changes in Er 2 O 3 with increasing numbers of hydrogen atoms, taking 0 and 1000 hydrogen atoms as representative examples.…”