Kai Zhao

9 Questions 27 Answers 0 Followers

Questions related from Kai Zhao

How can I simulate the diffusion of impurities (i.e., H, He,...) in metals by kinetic monte carlo (kMC)?

Hi everyone, I want to simulate the diffusion of impurities (i.e., H, He,...) in metals by kinetic monte carlo (kMC). Can you recommand a kMC code that is suitable for the simulation?

10 October 2015 7,114 3 View

Is there some packages that can tabulate the EAM potential file according to the known analytical parameters?

Hi everyone, I want to generate an EAM potential file, provided I have known all the necessary parameters of the analytical functions. Is there some tools that can define the function form and...

01 October 2015 6,618 0 View

How to apply a constant shear stress in LAMMPS simulation?

I want to simulate the materials' behavior of some bcc metals under shear loading.

05 January 2015 7,671 7 View

Is there a free software to prepare LAMMPS input file?

I know LAMMPSfe, but it is a little expensive for a student. MedeA and MAPS are more expensive.

22 November 2014 6,039 14 View

Is it possible that a bcc metal transforms into a structure including both fcc and hcp under shock loading?

According to molecular dynamics simulation.

28 March 2014 6,064 2 View

Is there a pre-distributed Linux system for scientific calculations?

Like this CAELinux, www.caelinux.com/. Is there an open source LiveDVD Linux distribution with pre-installed open source software, such as ABINIT, psi-k, quantum espresso, lammps, ASE and so on?...

14 September 2013 9,197 8 View

How to calculate the Fermi surface nesting under pressure with the use of PWscf?

There have been several papers about Fermi Surface nesting, but it's hard to rebuild. What is the connection between Fermi surface nesting and the elastic anomaly?

26 March 2013 8,932 2 View

How to do a batch processing of CASTEP in Materials Studio 4.4?

I have built a project in Materials Studio 4.4 containing ten "3D Atomistic.xsd" documents, and I want to write a ".bat" document to calculate the energy of crystals automatically. Any suggestions?

29 November 2012 2,104 18 View

There is a great discrepancy of the melting of transition metals between DAC and SW compression.

I think that the melting mechanisms of the two methods used to get high pressure are different. Before melting in DAC experiment, the sample may be in the plastic state and the traditional solid...

14 October 2012 7,858 9 View