Honglin Zhang

6 Questions 5 Answers 0 Followers

Questions related from Honglin Zhang

Whether ReaxFF reactive force field can help me deal with the problem?

Hello, everyone. I want to simulate the interface revolution between Fe3O4 & Fe under a certain pressure(~MPa) and temperature(below 1500K). And I want to see whether oxygen atoms diffuse into...

10 June 2017 1,614 2 View

Can I consider the interface structure is unstable or unreasonable in ab-initio calculation?

Hello, everyone, recently, I did the Fe3O4/bcc-Fe interface structure optimizing, and selected different interface matching relationships. I set "ISIF=2, ISPIN=2" in INCAR file, also the initial...

06 June 2017 2,885 6 View

How to analyze the charge density in CHG file generated by first principle molecular dynamics?

Hello, researchers. I'm now studying on the reactions between Al and Fe2O3 by first principle molecular dynamics. I have got the CHG file, then, how to export and display the charge density at...

20 May 2017 3,716 2 View

It's need setting ISPIN when calculating bader charge?

After AIMD calculation, I want to know the bader charge distribution at some certain times. But the structure has been changed far away from the initial orderly crystal structure. If I do so,...

17 May 2017 6,965 2 View

Hello everyone! I want to know if there're methods to identify Fe ions?

Iron oxide has three types like FeO, Fe3O4 and Fe2O3. As for iron suface, they all exit when temperature is above 570℃, and sometimes the types and contents of the composite layers are changed...

11 May 2017 2,191 8 View

Hello, everyone! I want to know if there're atom-scaled methods simulating the dynamics of the interactions between the metal oxides and metal base?

for instance, transition metal oxides

06 May 2017 3,443 2 View