If formation energy is positive and it is increasing on increasing doping percentage in host matrix. How does confirm doping and phase segregation from formation energy. At what value of formation energy it will go to phase segregate ?
Dear All, When I am plotting real and imaginary part of dielectric constant from p4vasl using vasprun.xml, it is showing opposite trend whatever values in OUTCAR file for real and imaginary...
01 February 2019 812 3 View
Dear VASP users I am doing MD simulation of 100 surface with 15 Angs. vacuum. My problem is that my run stops automatically after 2 iteration (I gave NSW=5000). I have changed KPOINTS, NPAR...
05 June 2018 8,763 5 View
When we do spin polarized calculation then we get magnetic moment after each iteration if system is magnetic. In that case how does confirm type of magnetism ferro or antiferro in the system. Is...
11 December 2017 4,974 6 View
What is the reason behind occurrence of polymorphs of same crystal. Few crystal have more polymorphs and few have less and corresponding different oxidation state of different polymorph why is it...
11 December 2017 2,060 3 View
I took two type of POSCAR of O2 molecule which is attached here. 1st Case O atom in a box 1.0 ! universal scaling parameters 8.0 0.0 0.0 ! lattice vector a(1)...
09 October 2017 3,520 0 View
Can we correlate change in oxidation state of an atom by change in corresponding bader charge ? For example lower valent dopant in host matrix changes the oxidation state of host atom. Can we...
08 September 2017 2,476 3 View
For example in SiO4 lattice Si having 4 valence electron and making bond with 4 oxygen if we are replacing 1 Si atom by Al (having 3 valence electrons) then what will be the charge on...
02 March 2017 5,187 1 View
I want to simulate XPS spectra from DFT using VASP code. Any basic tutorial and literature regarding the same. Any other compatible DFT software for simulating XPS spectra. Thank You All Shilendra
02 March 2017 4,598 0 View
Dear All, I took zeolite zsm5 (MFI framwork) structure CIF file from zeolite database http://europe.iza-structure.org/IZA-SC/ft.php It's cif file when I am opening in VESTA it is showing O 26...
01 February 2017 5,344 2 View
What are the additional features and benefits of QM/MM simulation over QM and MM simulation ? What properties of materials need QM/MM simulation ? What are the available codes for QM/MM simulation.
10 November 2016 2,398 1 View
Let F be a field. Consider U, the set of n times n strictly upper triangular matrices in F. For X, Y in U, we call them similar if there exists some S, which is non-degenerate and upper...
01 March 2021 2,957 8 View
Also when RHAMM binds hyaluronic acid, they get internalized, will RHAMM also be degraded? Or both CD44 and RHAMM will be transferred back to the cell membrane? Asking for breast cancer cell line...
01 March 2021 8,169 2 View
When explaining substitution models, the substitutions are expressed as Q matrix. Why is the sum of the elements in a row zero?
28 February 2021 3,864 3 View
How would define the "good" and "poor" distribution of particles within the matrix. Is there a quantitative solution to assess the distribution of the particles, which then having denotation of...
28 February 2021 7,397 8 View
Hello. I have a skewed elliptical coordinate system (I use alternative elliptical coordinates). And I need to determine connections between coordinates in order to fetch a covariance matrix of...
28 February 2021 364 3 View
I am working on developing a micromechanical FE model for predicting kink-band formation in UD composites. To model matrix plasticity, which model, out of Concrete Damaged Plasticity and...
28 February 2021 5,415 1 View
I am trying to calculate the theoretical density of my ceramics materials. I use the formula below to calculate the theoretical density: Theoretical density = (Molecular weight x No. of molecules...
24 February 2021 3,823 2 View
Respected Professor's i hope you are doing well and happy. i need some information about carbon Nanotubes. before blending the CNT with the matrix the CNT has been introducing in some treatments....
24 February 2021 5,383 5 View
in the function rbingham(n,A) in R software how can I construct that A (symmetric) matrix?
24 February 2021 3,528 3 View
Hello, I have run into an issue that has sparkled a debate at work: is the LLOQ/ULOQ impacted by injection volume under the following circumstances: 1) Same dilution factor of all samples 2)...
23 February 2021 9,159 3 View