Science topic
Alloys - Science topic
A mixture of metallic elements or compounds with other metallic or metalloid elements in varying proportions.
Questions related to Alloys
Can anyone tell me which etching agent I will use for microstructure analysis of nickel-based alloy?
Currently i m working on the density functional theory in alloys, I m using FLEUR software in the FLAPW basis and I have done the several calculations, but for the phonon dispersion calculation i have found that the quantum espresso software (PW basis) is good and convenient to use, i have checked the journals and people are using two basis for different calculations, My confusion is, do they have to match the total energy in two basis if they wanted to do different calculations in different basis? For me much difference is there in the total energy.. Can anyone suggest how they are doing the calculations of same material in different basis or different software?
magnesium, the metal lying last on the electrochemical series is difficult to handle in normal conditions. What are the methods to store the magnesium alloy before TEM or other analysis, so that magnesium alloy samples suffer minimum damage or oxidation to prevent false observations during characterization? Kindly recommend me the solution or liquid in which this alloy can be stored without degradation.
I need to identify the GP zones formation within the matrix and subsequent precipitate formation in severe plastic deformed AA7075 alloy.
Hello,
I measured the XRD pattern of a high alloy steel sample with a size of 24x1mm with the Bruker D2 Phaser device and noticed that the measurement result looked like an n-shape as in the image.
When I took measurements with with other ferrous/non-ferrous samples of different thicknesses in order to check whether the problem was in the device or in the sample thickness, the measurement was carried out without any problems.
What could be the reason for this?
You can see the images containing my measurement parameters below.



For my research work , i am subjecting the duralumin alloy aging process. I am finding quite difficulty in getting repeatable results. Despite best effort, hardness or mechanical strength comes out to be inconsistent.
First i am putting refractory/ceramic brick in both furnace and oven. I keep thermocouple(to nullify temperature gradient mistake) on the floor of the refractory brick and check for the time when temperature reaches the temperature at which the sample needs to be aged. After this, we put the sample inside the furnace at the same point, wait till the temperature again stabilizes to solutioning temperature(ST). It roughly takes about 10-15 mins. As soon as , the temperature reaches to ST, the time is counted. Simultaneously, the oven is also heated to aging temperature, similar to furnace a thermocouple(to nullify temperature gradient mistake) is kept on the floor of the ceramic brick. The oven left to stabilize to the aging temperature. Meanwhile, after the solutioning period is over, the sample is water is quenched in water. After this sample is aging put in oven , which is set at aging temperature, put at same point where thermocouple was put. Similar to furnace, we wait till the temperature stabilizes to aging temperature. Time it takes is around 50 mins to 1 hour. After aging temperature is reached in the thermocouple, time is counted. After the aging time is completed, the specimens are removed, for air cooling. Then the sample is polished for metallographic characterization.
The temper results often fluctuations in terms of hardness and strength, at times too frequenctly. It becomes difficult to find repeatable results.
If some has good hands-on aging process , kindly point my mistake.
When given High Entropy Alloy with known ratio of two phases, known elements, two lattices - one HCP and second BCC, how should one calculate theoretical density of such an alloy?
Using magnetron sputtering with an alloy target composed of A:B:C in a 2:1:1 ratio, the resulting thin film composition is A:B:C=1:1:1. How can you achieve a A:B:C=2:1:1 composition? What are some effective solutions?
I want to predict the hot deformation behavior of alloys without experimental tests. Is there a way?
Kindly asking. Due to the passivation of the alloy, the potential and current of the alloy in ECN monitoring have the same trend of change, resulting in almost no change in Rn value. Is this reasonable?
How the backing plate can effect sputtering during process?
In order to select a new element for substitution in the existing HEA, I'm trying to find out how the e/a ratio, or VEC, contributes to the composition of the new alloy.
Want to describe an experimental method for measuring the density of states of double perovskites without additional calculations
In the thermo-calc diffusion simulation problem, I am trying to simulate the Al6xxx alloy diffusion(DICTRA) module and add oxygen to the chemical composition, but I am unable to add the oxygen with their aluminum package. How can I add oxygen and set up the diffusion problem for the Al6xxx alloy?
Hi
My alloy is composed of elements Zn-Mg-Mn-Li
I don't have access to the data of Thermo-Calc to draw a diagram and I need help to draw this diagram.
If you can draw this diagram for me, please send me a message.
Thanks a lot.
Dear friends, what size of copper powder is suitable for forming alloys with other metals for use in the HMFOR coupled with CO2 reduction? Which transition metal makes alloys with copper powder for this application?
Titanium alloys have emerged as the most successful metallic material to ever be applied in the field of biomedical engineering , and the most common uses for titanium and its alloys, ranging from orthopedic implants to dental prosthetics. So how can we apply it to other biological tissues?
Hello, fellow researchers, I am currently studying the phase stability of a CrCoFeMnNi high entropy alloy subjected to high temperatures (1050 °C). My recent XRD analyses revealed non-symmetrical FCC peaks at approximately 43 and 50 degrees, with noticeable shoulder peaks. These shoulder peaks suggest the potential presence of FCC phases with different d-spacings in the same sample. This observation persists despite various attempts at confirming the phases through search and match techniques, which also indicate these as FCC-related peaks. Has anyone observed similar phenomena in high entropy alloys or other complex systems? Could there be a plausible explanation for the coexistence of multiple FCC lattices within the same material under these conditions? Any insights into phase transformations or segregation behaviours at high temperatures in such alloys would be greatly appreciated. Thank you in advance for your contributions!
Hello dear colleagues,
We have prepared a manuscript on NiTi-based alloys and are seeking a second opinion on our current TEM results.
If you are a Ph.D. holder with experience in TEM and have published papers involving TEM analysis, please feel free to contact me. Your insights would be invaluable, and this could potentially lead to a collaborative publication.
Thank you for your consideration.
Hello everyone. I'm looking for grade of Aluminum.
Do you know the site that specifies the grade and class of aluminum alloy with the available percentages of alloy elements?
How select composition for ods-high entropy alloys?
Any suggestions with respect to etchant composition and holding time?
In the expression for solid solution strengthening model that has been widely used in the literature use a linear form consisting of strength coefficient, and concentration of elements in wt.%. In this method, the strength coefficient of Mn is considered negative in some literature, which is not well understandable. However, in several literatures used for multicomponent alloys the expression is nonlinear and concentrations are raised to a certain power like (1/2 and 2/3). Kindly explain the correct approach for the calculation of theoretical yield strength using solid solution strengthening model.
I wanted to find the refractive index of a nickel, aluminum, and bronze alloy for laser diffraction. Can we say that the refractive index of an alloy is the root mean square value (RMS) of individual elements?
Waspaloy is considered the benchmark alloy. Due to the different gamma prime solvus temperatures, we couldn't adopt the same double aging treatment. Can anyone suggest how to select temperatures for two-step aging treatment in high/medium entropy superalloys?
I am working on powder metallurgy, and during the compaction process, the powder does not pelletize and remains in its powder form. To address this issue, I am considering using binders to improve the compaction process.

Is there any suggestion on the explanation and reduction of stacking fault defects in high Al content InAlGaAs alloy lattice matched to InP?
I need to get the Technical Data Sheet of these 2 type of alloys .
Hi.
I'm working on annealing of Al5083 and need to anneal that in salt bath. The temperature range of my experiments are between 200-500. I'd be appreciate to receive the name of proper salt for this alloy.
I am looking for a solution for etching a NiCoCr based alloy with little Mo. Any ideas?
Dear Professors and Researchers,
We have been privileged to edit a book on "Advances in Solid-State Welding and Processing of Metallic Materials" that would be published by CRC Press, Taylor and Francis Group, USA. This book would cover practically the most important aspects and developments of solid-state welding and processing of metallic materials, including physical metallurgy, an overview of production technologies, alloy development, compositing, post-processing (heat treatment, surface engineering, bulk-deformation), and joining methodologies, to mention a few. In addition, submissions relevant to research in the additive manufacturing of alloys are also welcome.
We invite you to contribute a book chapter to the edited book in the above-mentioned areas of research.
Details: https://sites.google.com/site/rvairavignesh/call-for-chapters
I am preparing a research project related to materials for rocket engine nozzles. In the research I would like to use sheets of pure Mo, TZN and Mo-La. Please help me in selecting heat treatment parameters for the given materials so as to improve the mechanical properties of the materials.
hey, is there anyone who used irradiations for high entropy alloy at room temperature ?
I am working on CoCrMo alloy produced by SLM. After polishing, I tried to etch my sample with (HCl:HNO3 = 3:1) for 20 minutes but my sample did not etch. I would like to know what are the most suitable etchants and concentrations for CoCrMo alloy, whose chemical compositions are given below. Also, what should I pay attention to when etching such alloys? Your knowledge and experience are very valuable to me. Thank you.
Chemical Composition (wt%)
Co: Balance
Cr: 28.510 wt%
Mo: 5.720 wt%
Al: 0.003 wt%
W: 0.008 wt%
C: 0.050 wt%
Fe: 0.049 wt%
Mn: 0.00. wt%
N: 0.076 wt%
P: 0.009 wt%
S: 0.002 wt%
Si: 0.630 wt%
Ti: 0.002 wt%
B: 0.001 wt%
Ni: 0.008 wt%
Be: 0.001 wt%
Cd: 0.002 wt%
Pb: 0.001 wt%
O: 0.021 wt%
For example, designing a special alloy or investigation of the mechanical properties or other properties of an alloy, etc.
For example, designing a special alloy, checking the properties of an alloy, etc.
The addition of 4 wt% Zr to Ti52V12Cr36 alloy was carried out in two different ways: arc-melting or ball-milling. The cast alloy showed rapid hydrogen absorption up to 3.6 wt% of hydrogen capacity within 15 min. Ball milling this sample worsened the kinetics, and no hydrogen absorption was registered when milling was carried out for 30 or 60 min. When zirconium is added by ball-milling, the kinetic is slower than that when addition is by arc-melting. This is due to the fact that when added by milling, zirconium does not form a ternary phase with Ti, V, and Cr but instead is just dispersed on the particles’ surface.
I've welded two alloys, zirconia and stainless steel (SS), together. While I can determine the corrosion rates of these alloys individually, I'm seeking methods to calculate the corrosion rate specifically for the weld zone, which is very small, approximately 1mm.
Dear All
I am new to Thermo_pw software. I am currently working on Heusler alloys and trying to find out the elastic properties of one of the alloys using Thermo_Pw. But everytime I am getting a negative value for the shear modulus and other elastic constants are also not matching with the previous results. I have tried it number of times by changing the parameters appering in the input file but every time I am getting the negative results.
Please help.
I reduced the Al content in a high-entropy alloy coating and found that its crystallinity was significantly improved compared to before the reduction, and I would like to know why.
In addition, why is the sputtering rate of crystalline coatings lower than amorphous coatings in coatings of the same composition?
Selective corrosion between different phases of high-entropy alloys and micro-galvanic corrosion between elements?
Hello, everyone! I would like to know whether there is a method to calculate the fraction of bcc, fcc and L12 phases in high-entropy alloys by XRD results, thank you very much!
Hello! Our team is developing a magnetoelastic biosensor for virus detection. We want to use a Fe-Ni magnetostrictive alloy (for example, Metglas 2826), but we can't find where to order it in low quantity for experimental tests. Metglas doesn't reply to our quote requests and another manufacturer (Vacuumschmelze) offers minimal order quantity of 450 KG.
Does anyone have experience of ordering this kind of materials in low quantities for lab tests?
Dear Everyone,
I am new to the concept of material science. I tried to simulate a solidification process of 7079 alluminium alloy using Scheil-Gulliver method in Matcalc. However, I noticed that η-phase(MgZn2), which is the most important phase for strengthening this alloy, is zero. Can someone explain the reason to me?
What are the synthesis methods of nanoalloys How to design a synthesis path of nanoalloys
A very interesting phenomenon, for the existing high-entropy alloy design, the use of more elements are Fe, Ni, Co, Cr, Mn, Al, V, Ti, Zr, etc. However, the Mg element is rarely found in HEAs. Why is this?
Hello..... Please, I have a question: Can nanoparticle oxides be used as direct corrosion inhibitors for copper alloys?
Hello
I am trying to calculate the saturation magnetization of CoNiFe at certain temperature and composition and I am using TC-Python to get the data of effective bohr magneton number of the alloy. However, I am not sure if I am doing correctly. I used the code below to do that but I got very high numbers like 50-60. I was expecting around 2.5(max) and 0(min). Could you please help me?
Bohr_magneton = calc_result.get_value_of("BM")
Hi
I want to modeling FEM of friction stopper. Can anyone tell me about the materials of friction shoes? I know that their made from a bronze and phosphorous alloy. I need more information. Which type of phosphor bronze is needed? The rail grad is R260.
Hello Researchers,
I am trying to explain corrosion mechanisms in alloys through DFT. i wanna know which fundamental thermodynamic properties i need to calculate to explain corrosion in alloys.
Dear ResearchGate Community,
I am seeking advice on reducing the thickness of AZ31 alloy from 10 mm to 1 mm. If you have expertise in this area or can recommend a consultancy institution specializing in fabricating AZ31 alloy to achieve this thickness reduction, your insights would be immensely valuable. Your assistance is much appreciated.
Thank you in advance for your expertise and guidance.
We are working on kink nucleation and migration using NEB method in LAMMPS. To provide intermediate replicas we need to make kink pairs. Can anyone suggest a method or tool that can be used to make double kink.
Hello. Can you introduce a traditional alloy or HEA, with high temperature (1200 degree) Oxidation resistance and boiling HNo3 and HCl resistance?
Hello, I'm seeking clarification on the selection of suitable boundary conditions for simulating shear deformation of a screw dislocation using LAMMPS. In my script, I currently employ the following commands:
```lammps
fix 1 upper setforce 0.0 0.0 0.0
fix 2 lower setforce 0.0 0.0 0.0
fix 3 upper move NULL ${strainrate} NULL
fix 4 lower move NULL-${strainrate} NULL
fix 5 mobile nve
```
I have several uncertainties:
1. Should I fix all three degrees of freedom in fix 1 & 2 for shear deformation in the Y direction, or are specific degrees of freedom recommended?
2. In fix 3 & 4, should I use NULL or 0.0?
3. Should fix 5 be applied to only middle atoms or to all atoms?
Any insights would be greatly appreciated!

I have results about the alloy corrosion (OCP, EIS, and Tafel plot ant I need to get the equivalent circuit fitting parameters for EIS of the alloys in 3.5 wt.% NaCl solution under OCP conditions
We recently 3D printed (SLM) hypereutectic (high Si)% Al-Si-alloys and chemically removed the Al afterwards (via HCl (aq)) in order do get a porous structure, which worked quite well.
1.) I was wondering about the maximum Si content with which one could work/print. From the phase diagram I only see the issue, that the freezing ranges increases with higher Si content, which could lead to more cracking. But in a book it was mentioned, that alloys "made by powder metallurgy may go as high as 40-50% Si" - is this just regarding the practical usage or is there some kind of limit I am not seeing?
2.) Does anyone have an educated guess about the parting limit during dealloying for such a hypereutectic alloy? I only found some limit for systems like AuAg, which show perfect solubility. Would the parting limit be higher or lower in a hypereutectic alloy - any ideas?
Dear ResearchGate Community,
I am currently working on nanoindentation experiments using a Berkovich indenter on MG-WE43 alloy samples. My primary objective is to determine the hardness and elastic modulus of the material using the Oliver-Pharr method. However, I have encountered some issues in my analysis code, and I am seeking technical guidance to overcome these challenges.
Here is a brief overview of my experimental setup and the problems I am facing:
- Setup: Indenter Geometry: Berkovich, Material: Mg-WE43 alloy.
- Challenges: I have implemented the Oliver-Pharr method to calculate hardness and elastic modulus, but I am uncertain about the correctness of my code. I would appreciate guidance on the code implementation and any potential pitfalls specific to MG-WE43 alloy. I am unsure about the appropriate values for Poisson's ratio and elastic modulus of MG-WE43 alloy. Should I rely on literature values, or is there a way to experimentally determine these parameters? Are there any specific considerations or corrections needed when analyzing nanoindentation data?
If any of you have experience with nanoindentation on similar materials or with the Oliver-Pharr method, I would greatly appreciate your insights and recommendations. Additionally, if you could share any MATLAB or Python code snippets tailored to this specific analysis, it would be immensely helpful.
Thank you in advance for your assistance.
Hi,
How is it possible to identify the phases formed for a high entropy alloys without getting the matched XRD card for it?
I am using DFT to build and relax the structure and generating its theoretical XRD so I can identify the formed phases from literature. I started with alloys formed of two metal but then it became very hard as the number of metals forming the alloy increases!
Is there any clue about solving this issue?
Thank you,
If molar fraction, atomic radius and electro negativity values are known then how to calculate mixing enthalpy?
I am especially intetested inanodized and blackened aluminium and its alloys.
Enthalpy of mixing between two elements is a key factor in determining how easily an alloy can be formed. Stronger mixing enthalpies make alloy formation simpler. Hence, Is there any way to compute it then? Can any one suggest detail procedure for it?
Hello researchers I need to know if someone is presently working with ThermoCalc software for phase prediction in high entropy alloys?
Dear researchers I need your help because I'm lost,
I've ordered some copper phosporus alloy (CuP with 15% of Phosphorus) and during the summer a blue loose solid crystalised on the surface I was wondering what it could be?
apparently it could have been an oxidation since a lot of humidity was in the air during this summer but I can't find what compound it could have formed upon oxidation?
I thought also about contamination of sulfur with formation of a sulfate salt but it seems far fetched do you have other ideas?
thank you for the help
zakaria
Generally in fracture test pre cracking takes some time which depends on materials but in my case the pre cracking of an Al alloy sample with square notch is completing very soon like in 10 minutes ,why its happening? Is this due to the square shape notch or any other reason?
Can we use Williamson- Hall plot method to determine lattice strain and crystallite size in As-cast alloys or is it only limited to powder metallurgy samples?
I want to carry out a research in batteries. My aim is to fabricate a metal alloy to be used as an anode for an aqueous rechargeable metal battery. currently our lab only has a 3 electrode workstation. My doubt is can i use the beaker cell together with the workstation to carry out all the tests needed for the alloy electrode (test for the stripping/plating of this alloy, alongside CV, GCD and EIS tests)?
Thank you
If peak broadening can happen due to solid solution and strain, then why we measure crystallite size using williamson hall method which uses the same peak broadening concept. How this method is useful in measuring the crystallite size in case of microsturctures like martensitic alpha laths inside prior beeta grain boundaries (e.g. Ti6Al4V alloys)?
Hi Dears
Do you know what solution can be used to etch the f75 (cast CoCrMo) alloy in such a way that the grain boundaries are revealed?
Here are the text from the journal i read: The grain size of the Zn matrix decreased gradually as the content of Fe increased. In the as cast Zn-0.2Mg alloy, there was only a single second phase distributed at the grain boundaries of the large Zn matrix grains. According to the Zn-Mg binary phase diagram [32], Cubic Mg2Zn11 phase was the only second phase in Zn-Mg alloys when Mg content was less than 3.0 wt% [10,12]. When Fe was added in Zn-0.2Mg alloy, another phase with a block-shape emerged at the grain boundaries
I am going to simulate the alloy having three elements in it. I want to know how to select the Pseudo Potential for different alloy elements.
Can anyone help me with this XRD pattern of the High entropy alloy : (Al0.5 CoCrFeTi0.5 Si0.4)
First we produced this material by mechanical alloying (250 hours, 350 prm) and then coated it by flame spray on aluminum.
The corrosion rate was calculated by weight loss method. What is the step of removing the corrosion product on the surface after salt spray corrosion ? Rinse with water first, and then gently hang off with a brush ? Look at the literature a lot with HCl : H2O = 1 : 1 to remove corrosion products, then the literature of this method, it is directly put the sample into it ? How long is the time generally ? How to do ah, the first contact in this regard, please tell the big guys.
Now, we are doing a research on Binders for different materials in Binder jet 3D printing. And then we have chosen Copper alloy material for that what is good binding material to achieve good density and mechanical properties.
Thank you in advance!
It is well known that Cr can be added to Al-Si foundry alloys to enhance the high temperature strength of the materials by formation of intermetallic compounds with high thermal stability. Which master alloy is used to enhance he mechanical properties, AlCr6% or AlCr20%?
Regards
In the preparation of Titanium alloys, the Al-V master alloys (like AlV55 or AlV65) were used to add the V element, but pure Cr was used to add the Cr element. Cr and V have similar properties such as temperature and density. So, why use Al-V master alloys, but not pure V?
Normally tantalum has high affinity to react with oxygen and forms Ta2o5 . but we want to sputtered oxide free tantalum. is there any way to deposit oxide free tantalum or is there any Ta alloy which can not react with oxygen when we deposit as a thinfilm by sputtereing or evaporator?
for example copper also reacts with oxygen very easily but its alloys like manganin and constantan wont react with oxygen easily, like as said can we have any Ta alloy which wont react with oxygen?
I am working on nanostructured-based gas sensors, especially bimetallic decorated active materials. Does anyone suggest how to calculate the work function of bimetallic alloy?
Dear Researchers,
I am currently seeking information on estimating Resistivity and Seebeck coefficient for high entropy alloys. While I have come across equations for binary alloy systems, but not the sources that provide such relations specifically for high alloy systems. So any suggestions would be appreciated!
A lot of cases exist where CALPHAD (phase diagram) predicts a particular phase structure of a high-entropy alloy at room temperature, however, the high-entropy alloy when produced retains the first nucleated phase down to room temperature without undergoing phase transformation (as cooling of the solid is going on) to attain the phase structure predicted by the CALPHAD phase diagram at room temperature. Have there been cases where this has been otherwise (that is where the expected room temperature phases are achieved)? If yes, what brought about the phase transformation? If not, what is responsible for HEAs retaining the first nucleated phase at room temperature? A literary work suggested sluggish diffusion effect, however, Murty et. al. (2020) do not think that HEAs possess such a significantly sluggish diffusion effect.
I like to measure magnetostriction of some of my magnetic alloy thin films. Is measurement facility is available in any research lab in india?
Thanks in advance.
Hello, I wish to measure temperature dependent resistivity of ferromagnetic semiconductors which are prepared by thermal decomposition and are in powder form. Solid pellets of these are formed by using a hydraulic press. While I have equipment for the basic characterization, I am looking for to establish collaboration to measure temperature dependent resistivity of the samples. We are also fabricating superconductors and the collaboration will be established to that field also. Looking forward to replies.
Thanks
Azeem
I am working on iron vanadium alloy. I am facing issue with polishing the alloy for ebsd. Can someone suggest an electrolyte for electropolishing of iron vanadium alloy.
Aqua regia seems to be ineffective in revealing the microstructure.
Hello,
I have carbon-coated Sn (Sn@C) nanoparticles in the powder form with the size ranging from 20-100 nm. I want to transform these core-shell structures to yolk-shell or hollow ones, so I need to obtain extra void in the core (Sn) without damaging the carbon shell onto the Sn layer. I have found a couple of paper about Sn etching or Sn-based alloy etching. I see that the Sn etching solution are HNO3 and water solution in 1:1 ratio, some of them HNO3: MetOH/EtOH solution in 2:1 ratio or like 0.5 M HNO3, but I haven't seen reliable procedure or like etch rate something. Since I never worked with it I wonder if someone can give me tips for safe handling such as which component I add first and what is the max temperature for it?
If you have any recommendation how to etch Sn safely and in a controlled manner, I would be grateful.
Thanks!
Aylin
I want to use the EAM potential of Ti-5Ta alloy for a sintering simulation. A Ti nanoparticle with a hexagonal close-packed (HCP) structure and a Ta nanoparticle with a body centered cubic (BCC) structure. But I do not find any files that meet my needs. Can I generate these potential files some how ? can anyone advice me about this ? Thanks in advance.
Dear colleagues! Have you ever studied Zr52.5 Cu32.5 Al10 Fe5 ? Could you share your experience if you have? I am interested in its phases.
I am studying the crystallization of this alloy from an amorphous state when heated, I cannot decipher the XRD analysis.
I want finding metallurgical length of high alloy steel in continuous casting.
Hello Everyone,
While following the steps in doing mechanical polishing for EBSD characterization of AZ31 Mg alloy, I am facing some problems like:
1. The polished sample doesn't have any scratches, but still, no fruitful CI (Confidence index) is coming
2. I used glycerol and ethanol in a 1:3 ratio, but this is also getting deposited onto the sample.
3. Can I use De-ionized water as a lubricant?
Please help me to address these issues
I want to use the EAM potential of Ti-5Ta alloy for a sintering simulation. A Ti nanoparticle with a hexagonal close-packed (HCP) structure and a Ta nanoparticle with a body centered cubic (BCC) structure. But I do not find any files that meet my needs. Can I generate these potential files some how ? can anyone advice me about this ? Thanks in advance.
I am performing an all-atom molecular dynamic simulation in LAMMPS to perform the diffusion and adsorption capacities of gaseous hydrogen in metal alloys. For the simulation, I am using an embedded atom potential to model the interaction between the metal elements and a Lennard-Jones potential to model the H-H and H-metal elements interactions. All the lennard jones interactions follow the Lorentz-Berthelot mixing rules. I have used 0 as both the epsilon and sigma for the H-H interactions and by doing that all the other epsilons between the H-metal element are automatically going down to 0 (as the mixing rule for epsilon follows the geometric mean).
I am concerned about whether I am doing it right by using 0 LJ parameters for the H-H interaction. I have found some literature to support this for the adsorption but not for the case of diffusion analysis. It will be highly appreciated if anyone can give me some thoughts/advice on this.
pair_coeff * * eam/alloy 12_eam.alloy Al Cu NULL
pair_coeff 2 3 lj/cut/coul/cut 0 1.344
pair_coeff 1 3 lj/cut/coul/cut 0 1.1597
pair_coeff 3 3 lj/cut/coul/cut 0 0
Decarbonization of silver and graphite composite material at above 620 degrees temperature. Then the formation of the silver layer and the thickness of the layer depend on the decarbonization's time and temperature. At the same time, during the decarbonization of the composite of silver and graphite, the formation of silver land silver graphite layer and also the formation of spikes in silver graphite.