Santanu Pathak

10 Questions 9 Answers 0 Followers

Questions related from Santanu Pathak

What is the advantage of gas loading in diamond anvil cell (DAC) compared to liquid?

Gas loading (as pressure medium) in DAC requies cryogenic facility. What is the advantage of the gas loading compared to liquid?

11 November 2018 570 2 View

Is there any script file in WIEN2k for optimization of various parameters, e.g., RKmax, K-mesh, Gmax?

Before starting SCF cycle for calculating energy or band structure its necessary to optimize the parameters e.g., RKmax, K-mesh, Gmax in WIEN2k as well as any DFT code. Is there any script file...

09 September 2018 2,414 3 View

What is the nearest neighbour distance and co-ordination number if all the neighbors stay at different distances in a lattice?

If in a lattice structure with lower symmetry, one atom is surrounded by atoms with different distances in the unit cell, what will be the the nearest neighbor distance and number of nearest...

07 July 2018 7,998 4 View

Is this possible that bulk modulus increases with pressure?

For any oxide material, is it possible that bulk modulus decreases,i.e., compressibility increases with increasing pressure? Is there any instance for that?

06 June 2018 5,066 3 View

What is the reason that much of the XRD peaks of a single phase match with theoretical pettern, but one peak does not match in intensity?

In ADXRD all the peaks are matching with theoretical pattern in peak positions. But one peak has intensity lower than the theoretical value. Others are matching as well. What may the reason behind...

02 February 2018 8,545 4 View

How is coordination no of any atom calculated for lower symmetry crystal structures?

For an oxide in orthorhombic structure, I can see 10 oxygen atoms are surrounding a metal atom, but the very atom is reported to be 7-coordinated. I can't understand how should I determine...

01 January 2018 9,706 3 View

What is the meaning of the numbers in .gsa file?

I convert an XRD data to a .gsa extension file and use it as input/ histogram of GSAS. But can't understand the numbers in the file. May anybody let me know what do the numbers mean?

10 October 2017 4,985 0 View

How may I understand reliability of my atomic position refinement using Rietveld method in GSAS physicswise (not mathematically)?

I am refining a synchrotron XRD data of oxide ceramic using Rietveld method in GSAS. After refining cell, profile parameters chi2 is 1.2. If I refine the atomic positions now will they be...

09 September 2017 9,413 4 View

In Rietveld refinement what is the meaning of toggling of atomic position between 2 values?

I am refining a material with 3-atom formula by rietveld refinement method using GSAS. I am attempting to refine the atomic position of the lightest atom at the very last and seeing that the x,y,z...

09 September 2017 9,208 3 View

How reliable are grain size, strain measurement from GSAS parameters or how to make the refinement for size, strain measurement reliable?

I use profile type 2 in GSAS for refinement of oxide ceramic material. Grain size and microstrain may be calculated from the profile parameters LX, LY respectively. I want to know how much...

09 September 2017 9,666 3 View