Matthieu David

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Questions related from Matthieu David

What if a acoustic band was partially imaginary out center of Gamma in a metal crystal ?

Here attached, a bandstructure of a system of fcc nikel (32 atoms) with an element in a interstitial site. the reciprocal points of the x axis are : Gamma X W K Gamma L U W L K, U X (ref...

01 January 2018 9,217 1 View

What should be the definition of solubility energy of impurity in crystal (from an atomic point of view)?

Reading through some first principles papers concerning iron and nickel, something lead me to ask me this question : "What is the definition of the solubility energy of an impurity in a crystal...

09 September 2017 8,427 0 View

Diffusion of H in Al - a NEB story with VASP ?

Hello everyone. I try to perform NEB using vtst. My system is H in Al to try to become familiar with the parameter and the NEB method. After several try I don't see any errors in my parameters and...

10 October 2016 9,523 1 View