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Questions related from Honglin Zhang
Hello, everyone! I have got the diffusion parameters about oxygen diffusing in bcc-iron, like D0 and Q, but it was difficult to get the parameters about oxygen in fcc-Fe. Could anyone help me with...
17 July 2017 182 2 View
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 1,640 2 View
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 2,918 6 View
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 3,773 2 View
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 7,044 2 View
Hello, everyone! Now I'm studying on the MD simulation of interface diffusion. After I got the trajectory of the atoms, I didn't find the solution to obtain the atoms' RMSD along the z...
12 May 2017 982 2 View
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 2,219 8 View
for instance, transition metal oxides
06 May 2017 3,502 2 View
