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Introduction
I'm a 4th year undergrad student studying Materials Science and Engineering. I am highly passionate about computational research. My current computational capabilities include mostly Molecular Dynamics (MD), and some rudimentary understanding of DFT and SCAPS. I'm currently working on developing new anode material for Mg ion battery.
Publications
Publications (7)
With the goal of developing a Si-based anode for Mg-ion batteries (MIBs) that is both efficient and compatible with the current semiconductor industry, the current research utilized classical Molecular Dynamics (MD) simulation in investigating the intercalation of a Mg2+ ion under an external electric field (E-field) in a 2D bilayer silicene anode...
In this research, solar cell capacitance simulator-one-dimensional (SCAPS-1D) software was used to build and probe nontoxic Cs-based perovskite solar devices and investigate modulations of key material parameters on ultimate power conversion efficiency (PCE). The input material parameters of the absorber Cs-perovskite layer were incrementally chang...
In this investigation, solar cell capacitance simulator (SCAPS) was utilized to numerically analyse an all-tandem solar cell device with non-toxic Methyl-ammonium lead iodide, MAGeI3, as the top cell and Methyl-ammonium tin iodide, MASnI3, as the bottom cell. Prior to numerically simulating the tandem structure, single-junction MAGeI3 and MASnI3 we...
In this study, solar cell capacitance simulator (SCAPS) was utilized to investigate a tandem solar device with Methyl-ammonium germanium iodide (MAGeI3), an organic perovskite, as top cell active layer, and crystalline silicon (c-Si) as the bottom cell. Validation studies were done against established single-junction device structures including MAP...
The poster is part of coursework on MME321- "Crystal defects, deformation and fracture " course at MME, BUET. The author "Sumit Bhowmick " has contributed to "Hungary Bauxite tailing Dam Collapse 2010".
References to this incident may be found in
[1] C. Zanbak, "Failure mechanism and kinemetics of Ajka Tailings Pond Incident," Turkish Chemical Man...
Questions
Questions (7)
I want to solve Equation of motions using RK4 in lammps, can this be done using the current lammps commands or do I need to write code? Also what are the benefits of using RK4 instead of verlet algorithm? I'm asking because a lot of papers use RK4.
I needed to learn about different surface properties of 2D material. Especially different types of surface reconstruction (especially 4x4, √3x√3, √7x√7), mechanisms, notation etc.
I couldn't find the .cif file in COD or Material Project. Space group should be P-3m1 (buckled structure).
My lammps code run efficiently for 100-300K temperature range. I used minimize 1.0e-4 1.0e-8 100 10000.
However if I try to use velocity 0.01K and then fix the system with npt ensemble at 0.01K it gives "nan" values for all thermo inputs.
Is there any certain types of file type (eam/mean/lj etc) that work well together? What are the parameters I should be looking for?
Creep is a time dependent process whereas MD simulation is restrictive in terms of the time scale. Hence to get appreciable strain in fs/ps time range we have to use a stress of GPa magnitude. Can we correlate this data with real-life service condition where only 10-200 MPa stress is observed. Is there any mathematical way of proving that?
I've used the "export data" option in Vesta software to convert my unit cell into a cif file however when I use that cif in atomsk it shows error such as "can't read the position of atom 0". If I use the .vesta file directly in atomsk my structure loses its symmetry. I've also tried using a converter online. However it changes my space group to P1 even when the input file clearly states a different space group.