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?

10 November 2018 503 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...

08 September 2018 2,307 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...

06 July 2018 7,904 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?

05 June 2018 5,012 3 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...

31 December 2017 9,645 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?

09 October 2017 4,923 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...

08 September 2017 9,373 4 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...

08 September 2017 9,573 3 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...

08 September 2017 9,156 3 View

After a reference from Int J Body Compos Res, can any body help?

Hi, I am after the reference below, my library says it cannot obtain a copy either locally or internationally, any help appreciated! Chris Wang ZM, Heshka S, Wielopolski L, Pi-Sunyer FX, Pierson...

03 March 2021 6,193 1 View

Can we block unwanted images during the x-ray prediction?

i am try to classify the x-ray images. During classification , can i block unwanted images (except x-ray image).

03 March 2021 7,100 1 View

Does anyone know to clarify these changes?

01 March 2021 1,290 2 View

In an eye with Tyndall, does each dot correspond to an individual cell?

When you observe the presence of Tyndall in an inflamed eye: Does each of the small floating dots correspond to an individual cell or to an aggregate of cells? Does a conventional slit lamp have...

27 February 2021 6,326 2 View

How to calculate the crystallinity of cellulose film?

27 February 2021 2,753 4 View

What could be the reason for not having further low chi square value (better agreement) in my refinement result?

I have tried every combination of parameter changes and after that i have a poor chi square value. I can't get it lower any further. I know there have been a lot of discussion about Rietveld...

26 February 2021 8,480 3 View

Can anyone share his experience regards Smoothing in origin?

I am working on TiO2 composite material and the results of XRD have a lot of small/junk peaks and while I apply a smooth filter in Origin then the other characteristics peaks disappear so anyone...

26 February 2021 8,183 3 View

How to replicate the well conditions of a crystal hit with 20%(w/v) isopropanol?

I had a crystal hit in a well with 0.1M HEPEs pH 7.5, 10%(w/v) PEG 4000, and 20%(w/v) isopropanol. Why is isopropanol in w/v here if it's just solvent? How do I recreate this well condition?

25 February 2021 9,761 1 View

I have need of XRD graph analysis software for phase identification. Can you please provide links for software tools which can be downloaded?

i am trying to download x'pert high score software, but can't download it. please do suggest software for phase analysis

24 February 2021 5,687 4 View

Why the CHi^2 is close to zero with a bad fitting but the Rp and Rwp are still high?

I am refining my XRD data using in FullProf program. The intensity of the modulated X-ray peaks is almost flat. I tried to adjust the peak intensities but unsuccessful. What is the reason? I guess...

23 February 2021 2,304 4 View