Arslan Ullah

17 Questions 13 Answers 0 Followers

Questions related from Arslan Ullah

Can i get the complete exact picture of some physical process like ion implantation studying clasicaly without considering charge ?

Question: is it possible to propose the exect picture of defect dynamics in a material say SiC without considering charge transfer mechanisms during this and only considering the thermodynamics...

14 June 2022 5,575 0 View

How symmetry is important to decouple the interactions and strengthen the quantum states ?

I want to understand how the symmetry of defects play the role in the quantum applicaitons. Because, implementation of nano-photonics structures in the vicinity of spin-based quantum systems...

29 December 2021 4,053 0 View

How you people will understand the meshing method ?

this method is used to map open spaces and for further investigations accordingly. why we use this ?

25 December 2021 2,257 2 View

I am very Beginner to VASP, and I am facing an issue while running the calculation on it kindly check below the problem ?

I am trying to run a simple Geometry optimization on a 6-core machine, whenever i try to run the simulation it shows this error. "Open MPI tried to fork a new process via the "execve" system call...

08 January 2021 3,168 0 View

Can we calculate the diffusion barrier of an ionic transition using any method other then Nudged Elastic Band (NEB) ?

I am just stuck while doing NEB calculation. can anyone suggest a method other then NEB to calculate this diffusion barrier, as many other things also doped upon this .

16 January 2019 4,508 0 View

How the creation of a hole in the VB of a water dipped semiconductor, help to dissociate the water ?

I want to know the simple exact and easy to understand scientific logic of the phenomenon involved for the water dissociation in the photo catalytic cell. Regards

06 January 2019 4,641 4 View

Please check out the attached figure can we compromise on the given dimensionality of slab and adsorbent ?

optimization in the given structure is showing problem as this elongated adsorbent on the small surface is not making a perfectly repeated unit cell, can I increased the value of lattice...

11 November 2018 5,393 5 View

Should I adsorb I2 on counter electrode or I3-1 To check out the chemical reactivity of this counter Electrode in DSSC ?

To check out the chemical reactivity of counter electrode in Dye Sensitized solar cell, I need to interact it with mainly Tri Iodide, but Tri iodide is it self sum of Iodine (I2) neutral and...

11 November 2018 3,455 3 View

What are the major characteristics of a material that determine its use as Cathode material of Li ion battery ?

we are trying to use different new families of material for Li ion battery cathode, I want to know the clear differences that determine a material to be used as cathode or anode for Li ion battery...

05 September 2018 8,652 6 View

Can anyone suggest me the method to calculate the parameters of Lennard-Jones Potential for any structure Numerically ?

i want to find the Lennard-Jones potential for diffusing Li ion in the electrode material.Any one suggest me the method to calculate the parameters of Lennard-Jones Potential for any structure...

13 March 2017 7,685 2 View

Can we consider the Li ions flow in Li ion battery as fluid ?

I want to model the Flow of Li ion in the battery as fluid, I am on it but i need the suggestions to deal it in best way.

08 February 2017 3,805 5 View

Can anyone help me out to find the .cif file of graphene nano tube ?

I Want to simulate the nano tube by coordinates but it seems hard , can any one help me out in this.

01 January 1970 5,716 3 View

What will be the Cauchy Stress Tensor for Moving ions in a material ?

I want to now the Cauchy stress tensor for movement of ions in a material, just like the moving of Li ions in Battery cathode material.

01 January 1970 1,263 2 View

Problem of 0 reverse energy barrier in NEB calculation

hello everyone I am studying defect formation barriers by diffusing the atom to vacancy site.I am facing a problem of 0 reverse energy barrier EBR (indicating the diffusion of atom to high energy...

01 January 1970 3,237 1 View

I am done with masters in computational materials. I want to switch my field with quantum computing ? I need recommendations from the scientific commu

I am done with masters in computational materials. I want to switch my field with quantum computing ? I need recommendations from the scientific community. I am aware of the fact it would be...

01 January 1970 4,559 3 View

How can we model a Hole on a simulated Slab Using Density Functional Theory Modeling.

I want to create hole and hole polarons on the surface of a TiO2 slab, I am confused to just add a +ve charge on the total slab and consider it a hole. Please comment

01 January 1970 7,089 0 View

I am confused how water splitting actually occurs, either using photolysis or electrolysis ?

Its asked that in photo water splitting, a single hole break water molecule by absorbing photon. I want to know very simple straight forward and complete logic behind this story ? what and where...

01 January 1970 414 3 View