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# Solid State - Science topic

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Questions related to Solid State

Dear Researchers,

Despite careful data collection and analysis, the plot appears to be broken at several points (image attached). These breaks seem to deviate from the expected pattern, and I'm struggling to pinpoint the exact cause.

I've performed necessary pre-processing steps, and followed standard procedures for Nyquist plot construction, however, these unexpected breaks persist.

Could anyone provide insights into potential factors that might lead to such breaks in a Nyquist plot? Are there specific pitfalls or common mistakes that could cause these deviations from the anticipated plot pattern?

I'd greatly appreciate any guidance, suggestions, or experiences that could shed light on identifying and rectifying these issues in the Nyquist plot. Additionally, if any relevant literature, methodologies, or alternative approaches might address this problem, I'm eager to explore those avenues.

Thanks in advance!

Harsha

Hi all respected researchers,

I want to do a study focused on

**studying the electrochemical properties of polymer composite samples**. The**current method**I have used is by the**conventional method, which is 3 electrode system**,where;

i) reference electrode = Ag / AgCl system,

ii) counter electrode = glassy carbon,

iii) working electrode is my solid sample.

These electrodes are then immersed into an electrolyte solution containing 1M LiClO4 in a mixture of 1:1 EC:THF solvent.

However, I have been doubting about the data (Nyquist Plot) of my solid sample that I will include in the Attachment. This is because the data seems to have so high in resistance, which I suspected due to liquid electrolyte used.

So, can you tell me

**if the technique I'm using suits my solid sample condition?**If not suitable, please**suggest**a suitable technique so that accurate data can be obtained for my polymer electrolyte sample.Below is my fitted data of FL lifetime of a compound in solid state after fitting into biexponential components which shows one component to be positive amplitudes (denoted by B) and the other with negative amplitude. Is the negative amplitude part the risetime of another species from the decaying one? Any expert advise is appreciated.

- Bidyut

I am modeling the phase change material in FEM, initially the material is solid state,and the heat supplied by laser scan on the top surface, due this heat source of the model get transform form some part into melt and the remaining part in solid state. Further, i want cool down the model to again melt becomes solid state. To model the such a phase change material, I have define the single form Navier-Stokes equation for solid and melt to balance momentum.

How can I transform a liquid bacteria protein (DNA or other ) into a solid state?

**is there a method suitable for preserving protein structure without changing it?**

**for use in immunization lab animals. and analysis of protein structure by XRD to contact with immune cells by imitation program.**

I am coding a solid-state NMR pulse sequence on SIMPON (attached file) but I get this error (error: acq overflow in fid points) that I don't know what it means. Does anyone knows what it means?

I want to analyze O1s peak from different samples grown at different temperature. I am confused how to compare them. I see few options like plotting them in origin and substract background. Also i can do normalization in casa xps. I tried to do by taking a reference point and also with taking average points normalization. The BG and normalization are showing different results in terms of intensity. Could you please suggest me best way to compare them? I trust BG more because that fits with min to maximum peak intensity difference when every peak is analysed separately.

Solid state electrical conductivity.

what is the charge transfer mechanism in 100% solid lithium ion batteries?

**Correlation**of

**magnetic**and

**dielectric**

**properties**in

**EuMn2O5**

**single**

**crystals**

*Soviet physics. Solid state*

*.*1992, Vol 34, Num 1, pp 56-59 ; ref : 9 ref

**ISSN**0038-5654

**Scientific domain**Condensed state physics

Solid- state methods

Carbon dots

Quantum yield

I have crystal structure of a compound (a salt) which is a triclinic cell. Now I want to determine the radius of cation and anion. How can I do it please explain.

Many thanks in advance.

Looking forward...

Sandipan

is xrd pattern depend upon the process of our material ? the xrd peak depend upon the process of material such as solid state , chimerical route.

**It is known that there is a conformational equilibrium in monosaccharides in solution (alpha, beta, pyranose, furanose). Does this also happen when they are in solid state? Or is there a preferred form in solid state?**

How can current issues in both conventional and solid-state additive manufacturing processes? What are the various metallurgical solutions available for effectively eradicating interlayer defects in additive manufacturing?

i am running DSC on my PU samples to check on the Tg and Tm. i used aluminium foil, purged with nitrogen gas, 10 degree celcius/min, temperature range 25-250 degree celsius. but the graph was not showing a good result. what should i improve? or i have done wrong somewhere? by the way my sample is in solid state.

Which factors affect the self-starting capability and mode locking stability in a solid state mode-locked laser?

I would like to know the existence of possible ways to separate mycelium after the solid-state fermentation of waste material.

I know about the membrane culture process for mycelium but couldn't find a good source/way to separate mycelium biomass from solid-state fermented materials other than agar mediums.

How long will it take to do solid state 1H and 13C NMR of supramolecular structure like MOFS, COFS and self assembly molecuels. Is single crystal solid state NMR possible?

Thank you

Dear crystallography community,

in compounds which containing F

^{-}and O^{2-}anions I think usually the O^{2-}prefere a tetrahedral environment and the F^{-}a triangle of cations. If you want to write "O^{2-}prefere the tetrahedron and F^{-}the triangle" in a manuscript, some references are needed.So my question is, do somebody know a review article about coordinationsnumbers in ionic solid state compounds, which could be cited?

Best regards from Germany

1. In all solid state battery half cell systems, the first charge capacity is very high than 1st discharge capacity.

All of the differences are from the side reactions between electrode and solid electrolyte?

2. In many papers, all solid state battery show lower discarge capacity than Li ion battery. (ex) NCM811 200mAh/g>180mAh/g) Is this loss from the poor contact between solid electrolyte and cathode or have another reason?

Using the Boltztrap and Quantum espresso I was able to calculate the electronic part of thermal conductivity but still struglling for the phononic part of thermal conductivity.

I tried the SHENGBTE but that demands a good computational facility and right now I am not having such type of workstation. Kindly suggest some other tool that can be useful for me in this regard.

Thanks,

Dr Abhinav Nag

Q1. How can we find oxidation potential, reduction potential and voltage window of ceramic pellet electrolyte using cyclic voltammetry?

Q2. In case of cell fabrication of ceramic pellet solid state electrolyte, there is need to use separator?

I was planning to measure the conductivity of ceramic-based solid-state electrolytes using a standard EIS instrument. I have pellets prepared and will plan to coat Au or Ag onto the surface. But I found only vague descriptions in the literature about how to proceed with conductivity measurements.

Do people put the Au/electrolyte/Au assembly into a coin cell and measure EIS? (like Li/electrolyte/Li CR2032 is used all the time). Or will there be any specific connections needed to perform such a measurement?

There are many companies working on solid electrolytes, but what can solid electrolytes do? No solid-state batteries are currently in commercial use. Solid-state batteries also have many scientific and engineering problems that cannot be solved

Hello Everyone,

I am able to sucessfully run scf.in using pw.x but while proceeding for the calculations to be done using thermo_pw.x the following errors occur.

**Error in routine c_bands (1):successfully**

**too many bands are not converged**

I have already tried increasing ecut, ecutrho, decreasing conv_thr, reducing mixing beta, reducing k points and pseudopotential too.

but none of them are helpful to fix the issue.

Someone who has faced this error in

**thermo_pw**please guide,Thanks,

Dr. Abhinav Nag

An EPR spectrum of an organic compound was recorded on solid state which resonated at around 83 mT but on calculating the g-factor the value came out be nearly 8.00 which is too high than expected. What could be the possible reasons?

Any suggestions are appreciated.

Thank you

i mean any example for "idea to application" in the case of solid state hydrogen storage systems like liquid hydrogen and compressed gas. is there any patent or any research journals regarding that?

Hello!

I have a question about when you can use a Tauc plot to help estimate the experimental band gap (Eg) - I know initially it was used for semiconductors. Can you still estimate it based on the absorbance of a liquid solution or must it be in solid state?

I found one paper that claimed they did so, but I want to double check whether that is indeed correct; some people have told me that it can only be in solid state. I have attached it here: In particular, I am wondering if the general Tauc equation could be used or must the Tauc/Davis–Mott model and its equation 𝛼

*h*𝜈=*K*(*h*𝜈−*E*g)1⁄2 assuming that it can be done using the UV-Vis absorbance data from a solution.Thank you!

Hi dear friends

I've faced a problem. working on garnet-type All-Solid-State lithium-ion batteries, I carried out a Raman test on Li7La3Zr2O12 solid-state electrolyte with two different wavelengths (532nm & 785nm). surprisingly, some peaks disappeared, and some others popped up! resulting in completely different graphs. I repeated the tests, but the results were the same. Do you have any idea about the problem? I thought the peaks' location is independent from test conditions.

Thanks for your time, in advance.

We are trying to simulate solid state 13C NMR using CASTEP followed by MagRes using the following steps. But we are missing correlation between experimental and simulated chemical shift values:

Please let us know if we are missing any important steps.

1. Crystal structure was geometrically optimized by opting NMR shielding and EFG.

2. The generated MagRes file was viewed in the corresponding website for the simulated.

a. We noticed that MagRes is reading the crystal structure always in P1 space group.

3. To correlate experimental Vs Simulated values, we have used the following equation

δiso(sample) = σcalc(ref) – σcalc(sample)

4. Can you please let us know how to get σcalc(ref) from MagRes

a. Please suggest best reference for carbon atoms associated with various functional groups.

5. Is σcalc(sample) is one of three calculated tensors or average of three calculated tensors or is it what we are visually see in the simulated spectra in the MagRes

Hello dear researchers

Does doping change the space group of a compound?

We synthesized a compound and noticed the change of the space group.

Dear R

^{G}community members, this pedagogical thread is related to the most difficult subject among the different fields that physics uses to describe nature, i.e. the physical kinetics (PK). Physical Kinetics as a subject is defined as a**“method to study physical systems involving a huge number of particles out of equilibrium”.**The key role is given by two physical quantities:

*The distribution function f (***r**,**p,**t), where**r**is a vector position,**p**is a linear momentum and t is the time for the function f which describes a particle in an ensemble.*The collision or scattering term W (***p, p¨**) gives the probability of a particle changing its linear momentum from the value**p**to the value**p¨**during the collision.

If the following identity is satisfied for the distribution function df

*(*/ d t = 0, then we can directly link PK to the Liouville equation in the case that the distribution function does not depend on time directly. Physics students are tested on that, at the end of an advanced course in classical mechanics, when reading about the Poisson brackets.**r**,**p,**t)However, is important to notice that not all phys. syst. are stationary and not always the identity df /d t = 0 follows, i.e., the distribution function -

*f*is not always time-independent, i.e*., f (*is just true for some cases in classical and non-relativistic quantum mechanics, and the time dependence “t” is crucial for the majority of cases in our universe, since is out of equilibrium.**r**,**p**)In addition,

*as a***physical kinetics***“method to study many-particle systems”***involves the knowledge of 4 physics subjects: classical mechanics, electrodynamics, non-relativistic quantum mechanics & statistical mechanics.**The most important fact is that it studies the scattering/collision of particles without linear momentum conservation

**, where: the time dependence & the presence of external fields are crucial to study any particular physical phenomena. That means that PK is the natural method to study out of equilibrium processes where the volume of the scattering phase space is not conserved & particles interact/collide with each other.***p*If the phase scattering space vol is not conserved, then we have the so-called out of equilibrium distribution function which follows the general equation:

df (

**,***r***t) / d t =***p,**W*(**), (1)***p,p¨*where: d/dt =

**∂/∂**t +**.***r´***∂/∂r**+**p**.*´***∂/∂p,**with units of t^{-1}or ω/(2*π)*.The father of physical kinetics is Prof. Ludwig Eduard Boltzmann (1844 – 1906) [1]. He was able to establish the H theorem which is the basis for the PK subject and also he wrote the main equation (1), i.e., the Boltzmann equation to describe the out of equilibrium dynamics of an ideal gas.

*&***r´***are derivatives,***p´**in d/dt**p**¨ in*W*is another momentum positionAnother physicist who established the first deep understanding and condensed the subject into a book was Prof. Lev Emmanuilovich Gurevich (1904 - 1990). He was the first to point out that the kinetic effects in solids, i.e., metals and semiconductors are determined by the "phonon wind", i.e., the phonon system is in an unbalanced state [2]

Physical kinetics has 3 main approaches:

*The qualitative approach involves the evaluation of several physical magnitudes taking into account the order of magnitude for each of them.**The second approach is the theoretical approach which involves complicated theoretical solutions of the kinetic equation using different approximations for the scattering integral such as the t approximation. For graduate courses, I follow [8], an excellent textbook by Prof. Frederick Reif. For undergraduate teaching, I followed the brief introduction at the end of Vol V of Berkeley Phys C.**The numerical approach since most problems involving PK requires extensive numerical and complicated self-consistent calculations.*

The fields where PK is useful are many:

*The physics of normal metals and semiconductors out of equilibrium.**The hydrodynamics of reacting gases & liquids, quantum liquids, and quantum gases at very low temperatures.**The physics of superconductors, phase transitions, and plasma physics among others*.

There is a quantum analog to the classical Boltzmann equation, we ought to mention three cases: the density matrix equation for random fields, the density matrix equation for quantum particles, and the Wigner distribution function. Main graph 1 is adapted from [4] to the English language, LB picture from [7], and LG picture from [3].

Any contributions to this thread are welcome, thank you all.

**References:**2. Fundamentals of physical kinetics by L. Gurevich. State publishing house of technical and theoretical literature, 1940. pp 242

3. Lev Emmanuilovich Gurevich. Memories of friends, colleagues, and students. Selected Works, by Moisey I. Kaganov et. at (1997) pp 318. ISBN:5-86763-117-6. Publishing house Petersburg Institute of Nuclear Physics. RAS

4. Белиничер В.В. Физическая кинетика. Изд-во НГУ.Новосибирск.1996.

5. Lifshitz E., Pitaevskii L. 1981. Physical Kinetics. Vol. 10, (Pergamon Press).

6. Thorne, K. S. & Blandford, R. D., Modern Classical Physics: Optics, Fluids, Plasmas, Elasticity, Relativity, & Statistical Physics (2017) (Princeton University Press).

8. Fundamentals of Statistical and Thermal Physics: F. Reif Mc Graw-Hill, 1965

Dear all,

what are the possible instruments to use to obtain the purity of a powder (NaCl sold in a pellet form) (has 99% purity or above)?

the cheapest instrument to the expensive one if possible according to your experience

Thank you in advance

I'm working on two compositions of bimetallic NP's CuAg and AuSi. By now, I obtained a very small mixed CuAg NP's with an average size about 5 nm. And there are some problems with Au-Si because in the solid-state they are completely insoluble, i.e., they crystallize from the liquid phase in pure form. So due to that fact, I obtained the pure Au NP's and Si layer.

What kind of deposition regimes or treatments after deposition could be suited to obtain arrays of NP's with a size of about 30-80 nm?

I am trying to understand why it happens in atomic level

I hope to join to any research group for the purpose of continuing to carry out projects related to experimental physics, especially organic and inorganic perovskites, as well as in the field of solar cells where I have a set of ideas in this field. I hope that there will be an opportunity to work on them.

I have EIS data of charge-discharge of a solid state cell, and I am focusing on studying the performance of the NMC cathode. How can I determine from the plots what is affecting the battery's performance? How do I determine the impedance is high? Thanks

Hello, I have synthesized BiVO4 in solid state with Bi(NO3)3.5H2O and NH4VO3 as precursors. First, I have mixed the powders together in an agate mortar during 10 minutes. Then, I have calcined the mixed powders in a tubular oven (450°C, dwell 2h, ramp 2°C/min) and after cooled to room temperature.

Then, I have analyzed the resultant powder in XRD but there are two forms that appeared in the diffractogram : clinobisvanite and dreyerite (sorry I don't put the JCPDS number here). I know that there are a ferroelastic-paraelastic transition at 255°C. Nevertheless, at room temperature, the clinobisvanite form would be the only one to form. So, I don't understand why I have both forms.

Thank you in advance for your answers

Sincerely,

Anthony Dessalle

We want to mass multiply Beauveria bassiana using SSF technique.We need 10¹⁰ spores /g after Harvesting substrates.

Please share best available substrates and harvesting process for high spore yield of Beaveria.

It would be great help if I get best answer for this question !! I Need thoughtful solution and discussion about this subject.

Can anyone suggest a well studied powder or bulk sample that I can use as a reference sample for a impedance spectroscopy setup that I'm putting together? I would like some material, preferably a powder, that is easy to obtain, is well studied, and exhibits some futures with temperature and/or frequency. I would prefer a powder that I could compress in to a pellet. Since I'm building the setup, I want to be sure that the problems encountered are coming from the setup itself and not from the sample.

Thanks

Is it possible to discriminate chiral molecule using Plane polarized laser excitation in the Raman Spectroscopy? What is the effects of P and S polarization in Raman spectra of the chiral molecule in terms of intensity and frequency.

Der NMR colleagues,

- How can one discriminate NH2 from NH3+ reliably by use of solid-state NMR. The difference in 15N chemical shift due to protonation is often smaller compared to changes induced by different crystal-environments.
- Due to technical limitations (spinning speed < 15 kHz) we do not have the possibility to acquired 1H data (not knowing whether this would help!).
- I measured buildup-curves [I5Nsingal(cross-polarization time)] of 15N magnetization, but the results were not very convincing.

Big thanks for any idea!

Alfred

Hi,

I was wondering if anyone has a standard that they use to accurately determine the PLQY of a solid phase sample. We recently bought a new system and the only means that HORIBA gave us for standardization is of a solution of quninine, which is not valid if I'm measuring a solid powder.

Thanks!

Why plane polarized laser is best for the Plasmonic material based chiral discrimination using Raman spectroscopy comparing to unpolarized light?

I am looking for a Matlab code of optimal placement of SST (Solid State Transformer) in ADN.

I am not familiar with solid state parameters especially in rectification ratio where my background was in biotechnology,.

Currently I want to calculate rectification ratio (RR) of my sample/device and plot some graph for my paper. However, I found it quite confusing with little to no basics. The formula for RR = I

_{F}/ I_{R }, where I can plot a graph RR versus V based on several papers that i refered. Unfortunately, I do not know how they got the value based on this tableMy question is the graph that i plotted is very weird as i refered to other people's work as attached. And some paper mention use RR value above threshold voltage? I need guidance and help in calculation as well as plotting the graph RR versus voltage.

Hello, I've been generating vacuum potentials for a few work function calculations using VASP and p4vasp (20-30 angstrom slabs). I expected to see a rapid increase in average potential from the surface followed by a plateau that spans the bulk of the vacuum followed by a rapid decline in average potential as the periodic boundary of the slab cell is approached (returning to the potential within the bulk). That is present, but also in the middle of the gap the maximum/minimum potential depart wildly from the average and there is a small dip (around 0.1 eV) in the average before returning to the pseudo-plateau. What is the cause for this behavior in the vacuum potential, and from where should I take readings for the vacuum potential: the adjacent pseudo-plateau, or the reading at the bottom of the "meniscus"? Is this an artifact caused by an insufficient vacuum size? Thanks in advance

-Sean

Hello everyone,

I am preparing two courses, one for Master students (semiconductors) and another about solid-state physics (PhD students)

Do you have any complete book references with exercises and corrections to prepare for such courses?

I ll have students with different backgrounds so I ll have to do some introductions

Thank you in advance

Joseph

I am trying to correlate the IR spectrum and single crystallography data.

In single crystal IR spectra, I found some inter-molecular hydrogen bonds were stronger (from wavenumber shift), and I think the different hydrogen bond strengths are due to different crystal packing. (At least in single molecule quantum calculations, the -OH wavenumbers are mostly the same)

Is it reasonable that I run QM/MM based on the single crystal molecular geometries (.cif files) and calculate the -OH vibration (freq) to correlate with experimental IR data?

I am not familiar of how single crystal technician actually grab the .cif data, so I am wondering if the cif. files that I received are actually reflecting the molecular packing in real.

when a 2DEG is subjected to the magnetic field, the energy is split in the form of Landau levels. and the QHE is explained on that basis. however, in the case of quantized resistance is obtained without a magnetic field. then how Landau levels are formed in QSHE?

I am working on solid state electrolyte LATP, but i don't have a reference xrd pattern with which i can analyze my results? Can someone please share the jcpds file with me?

I have some organic compounds which are light sensitive. I am planning to study their behavior in the solid state (in the film). the output property is the color change.

Hence, I like to make a transparent film that is dopped or mixed with my photosensitive compound.

Any suggestions to make such a polymer film? what type of polymer I can use?

This R

^{G}discussion (thread) is an open teaching & learning talk about the use of the TB method in the solid-state.TB has proven to be a very powerful no-relativistic quantum mechanical (NRQM) technic in order to match experimental data and theories in several branches of solid-state where quasiparticle excitations play the fundamental role, i. e., electrons and holes in metals, magnons and phonons, and Cooper pairs among other systems, it helps even in the physics of insulated systems where there is a gap between the conduction and the valence bands.

TB helps to understand more deeply into solids with respect to the free & nearly free electron models. The 3 methods create a wonderful picture of quasiparticles and interactions that take place in solids. In addition, with visualizing tools, TB becomes a very powerful method that can lead to important conclusions and give physical insight into STP complicated problems.

I learned the subject using the IV chapter (electron in a perfect lattice) of the classical book by Prof. Rudolph Peierls

**–***“Quantum Theory of Solids”***[1]. Later on, the subject of TB was popularized by another couple of classical books: Prof. Ziman’s book***1955**“Principles of the Theory of Solids”*– 1972 [2] & Profs. Ashcroft and Mermin´s book*“Solid State Physics”*[3] - 1976. Finally, the TB method was magistrally exposed by Prof. W. A. Harrison,**[4] - 1980.***"Electronic Structure and Properties of Solids"*TB implies that electrons & holes which are eigenstates of the Hamiltonian are spread entirely on the crystal (like in the free & nearly free eh-models), but that they also are localized at lattice sites (free & nearly free e-models do have no such a requirement). This is a really important statement. In addition, the TB approach for example helps to understand the metal insulation transition by means of the Peierls instability & transition between metallic and insulating solid states [4].

Nowadays, there are important advances, both theoretical such as the one where using a TB approach Prof. Chris Nelson [7] still has the only model that predicted the frustration-based behavior of the structural glass transition in As

_{2}Se_{3}, He used TB to fit experimental nuclear quadrupole resonance data (NQR). In addition, with TB there are ab initio ones using this powerful, rigorous but also, intuitive tool in the physics of the solid-state, please see for the latest news on Green functions and TB [8].All R

^{G}community members are welcome to discuss and share teaching and research findings using the TB method. Thank you all in advance for your participation.Main References:

[1] Rudolph Peierls: Quantum theory of Solids. Clarendon Press, Oxford, 1955.

[2] J.M. Ziman: Principles of the Theory of Solids, Cambridge University Press, London, 1972.

[3] N.W. Ashcroft and N.D. Mermin: Solid State Physics, HRW International Editions, 1976.

[5] W. A. Harrison, Electronic Structure and Properties of Solids, Dover, New York, 1980.

[6] Rudolph Peierls: More Surprises in Theoretical Physics. Vol. 105. Princeton University Press, 1991.

[7] W. A. Harrison

[8] Chris Nelson, A frustration based model of the structural glass transition in As2Se3 201 Journal of Non-Crystalline Solids s 398–399:48–56

[9] S. Repetsky, I. Vyshyvana, S. Kruchinin, and S. Bellucci. 2020. Tight-binding model in the theory of disordered crystals. Modern Physics Letters B Vol. 34, No. 19

Hi,

1. The attached figure is taken from

*ACS Nano*2013, 7, 11, 10335–10343. My question is why the energy levels are measured relative to the vacuum level? What is the rationalization behind it?2. Is the concept (or what is the physical meaning) of vacuum energy is applicable for isolated systems like molecules in a cubical box calculated using periodic code like VASP?

Your response is appreciated. Thanks in advance.

Please let me know the simulation tool to model a solid state battery which will give the results on temperature variations and voltage

The solid insulating materials get breakdown at higher voltages than fluid insulating materials. Why is that so? Please explain through atomic/molecular model. Or you can give references to books or research articles so that I can understand from there. Thanks.

There are many types of detectors in high energy physics experiments. For photon detection, there can be PMTs and solid-state detectors employed but what are the typical wavelength ranges measured in these experiments? This may also be inline with Cherenkov detection.

I am looking for a method to preserve organic volatile compounds such as dimethyl sulfide. if there's a technique can convert it into solid state by absorbing it on some sort of beads or any other technique to be soluble in seawater

I am working on piezo material (PZT) and facing the problem of stoichiometry control due to lead loss during solid-state synthesis. how do minimize it?

Generally, at solid state room temperature, we observed an axial peak with the broad signal of Cu-Cu dimer. But what type of peak is obtained at room temperature solution state for dicopper centers.

Hi,

I am currently performing some phonon vibration calculations in spin-polarized systems using Phonopy. However, for radical systems in gas phase (CH3*), the results are quite bad, and for solid-state systems with surface reactions I have not been able to generate the forces from the single-point calculations after atomic displacement when spin-polarization (MAGMOM tag) is necessary to be added in the VASP files.

Notes:

- I have experience using Phonopy for non-spin polarized systems;

- This is not a problem of the single-point calculation itself, as the calculations finish successfully.

Has anyone any idea of what could be the reason of spin-polarization effects affect the program? How to fix this?

Thank you in advance.

If we evaporate Sulphur in a closed chamber along with the MoO3 films, will it convert MoO3 to MoS2?

Dear All,

I am working on a problem based on numerical evaluation of heat transfer in a steelmaking process. It involves heat generation and heat absorption via various chemical processes. Let me simplify my question. Hot metal @ 1350C charged into the steelmaking furnace has C,Si, Mn,P along with Fe. These element in liquid form get oxidized to respective oxides and gets heated up to 1600C.

I am interested in calculating the heat of dissolution during this process. For eg in case of Si, it reacts with O2 to form SiO2 that is in solid state at 298K . Now this silicon oxide needs to be dissolved before heating to high temperature (1600C), so an equivalent heat of dissolution is required. How can i calculate this value or is thr any tables that can provide me the value for the same.

Hi

I would like to test a solid-state supercapacitor with a solid membrane, but I don't know how should I pack and seal it. Can I use a Swagelok cell? Also, what is the electrochemical test procedure?

I mean after the preparation of the electrode and membrane (as an electrolyte) I don't know how I should sandwich and seal it to be ready for tests.

Hello all

I am currently working on lead halide perovskites that are bromine-based. The issue with my material is that it falls out of phase very quickly under ambient settings, and I am trying on ways to keep it more stable, such that its PL also does not degrade. Any suggestions on how I can solve this problem?

Does anyone have background on the solid state diffusional velocities of zink into iron?

Does anyone have any illustration of this process as a small video?

I am trying to build an aqueous and solid-state zinc-air battery that will utilize a 3-6M KOH solution as an electrolyte. I would like to order a current collector for the air-cathode side and I have been torn between Ti, Ni, or stainless steel mesh.

Both the Ti and Ni mesh are relatively expensive (£100+ for 15cm by 15cm meshes), with Ni possibly contributing to OER activity during charging however likely corrode to form NiO and Ti being generally known for its chemical stability. Furthermore what kind of wire thickness of the mesh would be most suitable? Am I correct in thinking that smaller wire mesh will provide greater contact area and oxygen permittivity, so I should aim for the smallest available?

Would someone kindly provide me with a little bit of advice on the matter? Many thanks

I wondered how transient solid-state NMR can be adopted to study the 1D diffusion pathway of of ions in a solid material? What is the relationship between the relaxation time (T1) and ionic diffusion? Any help would be greatly appreciated.