Cheng Zeng

5 Questions 8 Answers 0 Followers

Questions related from Cheng Zeng

How to find the transition states for the dissociation of water on a metal surface?

Dear all, I tried to figure out the decomposition barrier of a water molecule on a metal surface. I already got the initial and final states. I used the NEB method, but the problem is that the...

19 April 2017 5,546 5 View

How to verify the result of a magnetic moment calculation?

I added spin polarization for calculation of transition metal (TM) slab, and set an initial magnetic moment. but I have some questions about this： 1. How can I verify the magnetic moment of each...

05 January 2017 1,637 3 View

How to simulate the irradiation effect on nuclear materials such as zirconium, stainless steel and SiC?

Dear all, I know there is a software called SRIM, which can calculate the dose depth profile. Also, the pre-irradiation and post-irradiation properties can be compared and evaluated by many...

15 December 2016 8,514 3 View

How to calculate the formation energy of a charged defect ?

Dear all, I read in some references that in order to include a charged defect in VASP calculation, we need to add electrons (holes) into the defect cell until the additional charge relax into...

07 December 2016 7,479 4 View

Visualization interface for materials design

Hi, our team is currently exploring research opportunities regarding visualization tools for computational materials design of inorganic crystal structures. I am writing to ask what features...

01 January 1970 2,892 4 View