Represent the correct Mg0.95Ni0.04Cr0.01O using metals nitrates precursors?

Dear experts, I am struggling to calculate the accurate weights of starting precursors to represent the formula Mg0.95Ni0.04Cr0.01O. The precursors are: 1. Mg(NO3)2.6H2O (M.W = 256.4 g/mol), M.W...

03 April 2019 7,999 5 View

Can I re-use powder that prepared for XRD analysis in other tests?

Dear RG members, I want to be sure that I am on the right track. Is it ok to re-use the powder of any material such, ZnO-NPS, MgO...etc that has been irradiated by X-ray beam to produce a...

02 March 2019 7,568 6 View

Unexpected peak spike up at around 64 degree (2theta)?

Dear respected RG members, Recently, we tried to prepare Ni doped MgO nanoparticles using co-precipitation method. The XRD pattern of pure MgO-NPs is going well with five peaks (20-80 degree). We...

31 December 2018 6,670 8 View

How many grams should I weigh of Na2S.xH2O to get the same amount as in 1.4 mmol (0.336252 g) of Na2S.9H2O?

I bought few grams of sodium sulfide hydrate (Na2S.xH2O + aq.) with a molecular weight of 78.04 + aq. and assay as (Na2S) of 55-58% as source of sulfur to prepare CdS. I am trying to follow...

10 November 2018 2,642 2 View

Can I predict the spin state "high" or "low" for transition metal doped cubic rock salt oxide from XRD?

Dear RG members, I read in literature that 2theta peaks of doped oxide may shift to lower or higher angles as the doping concentration increase due to the ionic differences between cations of the...

06 July 2018 4,144 5 View

Mulliken population analysis of doped oxide host lattice?

Dear respected RG members, I am doing Mulliken population analysis of Cobalt (Co) doped MgO lattice (rocksalt) using CASTEP code (ultrasoft pseudopotential). I found some strange data as...

05 June 2018 8,203 8 View

How Can I Construct AFM and FM magnetic ordering in CASTEP code implemented in materials studio software?

Dear Respected Members, I did many tests to construct antiferromagnetic (AFM) ordering, which seems so hard to achieve. I build supercell of 2x2x1 containing 32 atoms of Mg16O16, and then replace...

03 April 2018 6,126 2 View

Selecting the precise position of Magnesium or oxygen vacancy in MgO rocksalt?

Dear Experts, I believe that there is no "arbitrary" things in science. Everything must be selected precisely with knowledge. I am trying to study the ferromagnetism in MgO rocksalt by...

02 March 2018 9,477 5 View

Evidence of stacking fault and Dislocation?

Dear Experts, I am trying to get information about stacking fault and dislocation based on TEM image. In the attached figure, I process the image using FFT implemented in digital micrograph DM....

01 February 2018 444 7 View

Establish group members for a scientific research?

Dear Iraqi researchers, I hope we can establish a group of active researchers to dedicate our efforts to study and understand the behavior of materials using the following softwares: 1- highScore...

09 October 2017 9,968 1 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MGL tools

20 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

what is the simplest definition of ion exchange capacity

What this unit identifies for the ion exchange capacity ca. 0.92 meq. g-1. I am a newcomer in the membrane area. I just started. I highly appreciate your help

08 May 2021 0 0 View