Is there a time dependency effect on fracture toughness of spot welded Dual Phase 780 DP 1200 steel specimens???

Is there a time dependency effect on fracture toughness of spot welded Dual Phase 780 DP 1200 steel specimens??? just after welding fracture toughness appears to be 1,5 kn and after some days the...

03 April 2016 7,438 0 View

What is the relevance of an excess function in a liquid mixture?

The thermodynamic relevance?

01 February 2015 8,934 7 View

Why is heat capacity at constant pressure not infinite for second order transition ?

31 December 2014 3,319 3 View

Is there any material whose colour changes with time ?

is there any material whose colour changes with time.

31 December 2014 9,549 1 View

Why is there no face centered tetragonal lattice in Bravais lattices?

please explain.

31 December 2014 8,643 4 View

Why is there a cracking behavior in noble gas ?

Since at elevated temperatures slip planes also get activated and it becomes ductile why is it that it shows cracking behavior? Is it something to do with thermodynamic concept as well

31 December 2014 5,776 2 View

Is it just the interaction of particles with Higgs field that gives it the mass ??

11 December 2014 3,796 1 View

No title

In regard to schmid factor the two different angles are complementary to each other?

11 December 2014 5,189 7 View

How can I estimate the monolayer adsorption time of a residual gas?

tm ( sec) ~ 10-6 / P (0.2)where P is the pressure in mbar. what is the physical interpretation of this?

10 November 2014 1,504 1 View

Under what conditions work can be a state function.and if yes does this thing applies to other non state functions like (heat) as well? plz lucidate

Under what conditions work can be a state function.and if yes does this thing applies to other non state functions like (heat).?

10 November 2014 543 2 View

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

21 February 2021 3,198 2 View

Using the Pfaffl method: Is it possible that the ratio of the calibrator does not equal 1?

Hi all, I have a question regarding calculations using the Pfaffl method. I have 3 groups per experiment: 1 control group (calibrator) and 2 treatment groups with 6 to 7 biological repeats per...

19 February 2021 8,351 2 View

How to calculate radial distribution function (RDF) of a complex from Ab initio MD simulation trajectory?

Hi all, Is there any software or webserver to read the molecular dynamics (MD) simulation trajectory which obtained from Ab initio MD simulation to calculate the atom-atom radial distribution...

25 January 2021 9,474 3 View

Solving diffusion- reversible chemical reaction equation: How to solve both terms numerically?

I am using finite difference method to discretize the parabolic equation (explicit method), but confused about the chemical reaction term. Solving the generic equation for i specie involves a...

24 January 2021 1,149 18 View

Doubt in DFT geometry preparation?

Hi all, I am trying to perform some ab inito DFT calculations using cp2k code. I have a unit cell of 120 atoms and would like to know how to refine or reduce the number of atoms in the unit cell...

20 January 2021 6,024 3 View

Why it is required to optimize a unit cell generated from cif lattice parameters and atomic coordinates during ab initio solid state calculations?

A cif file represents a unit cell with minimum energy. My question is, in the start of any ab initio calculation for unit cell generated from the cif file, why we are advised to optimize cell...

19 January 2021 9,883 3 View

Is it possible to calculate entalphy of LiBr/H2O or another solution if we know correlation of specific heat without using any software?

Is it possible to calculate entalphy of LiBr/H2O or another solution if we know correlation of specific heat without using any software?

17 January 2021 5,522 3 View

What is the best way to calculate electrical conductivity of semiconductors and the same system with a layer of oxide using Quantum Espresso?

I have tried BoltzTrap, and EPW but I'm not sure whether Boltzmann Transport Equation is a right approach for a complex system (semi cond. + an Oxide layer or even the semiconductor itself). Also...

11 January 2021 4,597 4 View

How to calculate IR and RAMAN spectra form Born charge ?

I am using crystal 17 for my solid state ab initio calculations. For some reason the program is not able to produce the Raman spectra but have generated born charges. Is there any way to produce...

11 January 2021 2,317 2 View