How to find Pressure and bulk modulus of a crystal using quantum espresso?

Why Austenite grains in steel show much more twinning than ferrite grains?

It is oftentimes said to be a distinctive metallographic trait that differentiates a fully austenitic and a fully felly ferritic steel without etching that might distinguish between two. Why...

02 March 2021 728 2 View

How Relativistic effects is one reason for lanthanide contraction?

The Lanthanide contraction which is the decrease in ionic radii of the elements in the lanthanide series from atomic number 57, lanthanum, to 71, lutetium, is due to poor shielding of the 4f...

01 March 2021 2,272 4 View

Is there a deep reason for using the squared modulus of the wave function as the probability density of the existence of the particle?

I think we were all surprised at the first time we got to know quantum mechanics that the squared modulus of the wave function is the probability density of the existence of the particle? The role...

28 February 2021 6,282 9 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

How to search for crystal structure for material with atomic position labelled?

I am using the crystallographic open database and materials project to search for cif file but the exact structure is not mentioned or how can I deduce that the given structure and atomic position...

23 February 2021 6,723 2 View

How to generate AA6061 alloy or any aluminium alloy crystal in material studio?

I need to carry out molecular dynamics simulation on Aluminium alloy. For this i need the crystal structure that which could be further replicated to form a structure.

22 February 2021 1,410 1 View

Build an orthogonal box in ASE?

Hello, I was wondering the best way to build an orthogonal box filled with a defined crystal structure in ASE. I know it could be easily done in LAMMPS, but I guess it is also doable in ASE. The...

21 February 2021 5,899 4 View

How to call both UMAT and UEL together in Abaqus?

I have a model with bulk material (matrix) and inclusions and cohesive interface elements between both. For the bulk material, I have implemented a UMAT and for the cohesive interface elements, I...

20 February 2021 1,286 2 View

How to predict the reaction pathway for electro organic synthesis?

Can anyone recommend some any software/models available that can predict substance reactivities and the reaction yield under a specific set of reaction conditions process and proposing pathways to...

17 February 2021 2,383 3 View

How can I make sure that BCTC doesn't fall out of solution/form DMSO crystals when treating cells?

I resuspended my BCTC as described on the bottle at 10mg/mL in DMSO. However, I can see the formation of crystals which I can only assume are DMSO and that the drug is precipitating out of...

14 February 2021 5,633 1 View

Minho Lee

Hi Shamili Gnanadoss !

Please refer this post

https://www.materialssquare.com/blog/weeklytip-16-en

Shamili Gnanadoss

Thank you so much Minho Lee

Abhinav Nag

Do the calculations at different set of lattice constant near the equilibrium lattice constant and obtain energy vs volume data and then run ev.x.

Output of ev.x will give value of Bulk modulus and pressure corresponding to lattice constant.

Dulitha Prasanna Kulathunga

Hi, this will also help

https://www.materialssquare.com/blog/matsq-tip-high-throughput-bulk-modulus-en