Yixian Liu

5 Questions 8 Answers 0 Followers

Questions related from Yixian Liu

Is there any key point for KPOINT setting for non orthorhombic supercell?

Hi all, I have a question about the KPOINT setting for non orthorhombic supercell. I use Monkhorst-Pack sampling scheme. As far as I known, the number of k points is decided by the norm of...

03 March 2018 819 0 View

How does cluster expansion handle 3 elements?

Hi all, Because my project is about the alloy's clusters which does not change the lattice of matrix, I noticed that cluster expansion can be a convenience tool for my project. As far as I know,...

09 September 2017 1,494 0 View

Is there anyone who study the age hardening or precipitate?

My project is Mg alloy, and I find that in some dilute Mg alloy system, e.g, Mg-Nd, the precipitate do not form something with low atom percent of Nd; on the contrary, the first phase is Mg7Nd,...

09 September 2016 1,074 12 View

Does anyone know something about thermoelectric material or SOFC(solid oxide fuel cell)?

Hi all, I intend to study thermoelectric material (ceramic I guess) or SOFC in future, because they show huge potential in energy application. Does anyone already work in the area or have some...

09 September 2016 3,406 0 View

How VASP calculate elastic constants?

Hi everyone, does someone know the work principles that VASP(The Vienna Ab initio simulation package) calculate elastic constant? I have checked many literature and they applied a matrix to unit...

01 January 1970 5,011 4 View