Research Topics computational materials physics

Research Area/ Research Interest: computational materials physics

Research Paper Topics for: Masters and PhD Thesis and publication

  1. Computational materials discovery for lanthanide hydrides at high pressure for high temperature superconductivity
  2.  Modeling and simulation of microstructure in metallic systems based on multi-physics approaches
  3. Flexible and interpretable generalization of self-evolving computational materials framework
  4. Audacity of huge: overcoming challenges of data scarcity and data quality for machine learning in computational materials discovery
  5.  Progress of Physics-based Mean-field Modeling and Simulation of Steel
  6.  Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning
  7.  Delocalization of dark and bright excitons in flat-band materials and the optical properties of V2O5
  8.  Ferroelectricity coexisted with p-orbital ferromagnetism and metallicity in two-dimensional metal oxynitrides
  9. A physics-informed machine learning method for predicting grain structure characteristics in directed energy deposition
  10.  Discovering plasticity models without stress data
  11.  Screening transition metal-based polar pentagonal monolayers with large piezoelectricity and shift current
  12.  Unexpected thermal conductivity enhancement in aperiodic superlattices discovered using active machine learning
  13. Author Correction: Towards prediction of ordered phases in rechargeable battery chemistry via group–subgroup transformation
  14. Accelerated computation of lattice thermal conductivity using neural network interatomic potentials
  15.  Two-dimensional Stiefel-Whitney insulators in liganded Xenes
  16. Author Correction: Valley-filling instability and critical magnetic field for interaction-enhanced Zeeman response in doped WSe2 monolayers
  17.  The kinetics of static recovery by dislocation climb
  18. Deep learning based design of porous graphene for enhanced mechanical resilience
  19. Changing your tune on catalytic efficiency: Tuning Cr concentration in La0. 3Sr0. 7Fe1-xCrxO3-δ perovskite as a cathode in solid oxide electrolysis cell
  20. Identifying the mechanistic insights into PbSeO3 decomposition, during milling, to give way to PbSe: An experimental and theoretical approach
  21. Fracture toughness of single layer boronitrene sheet using MD simulations
  22. Co Anchored B36 Cluster as a Novel Single Atom Catalyst for Removing Toxic CO Molecules: A Mechanistic First‐Principles Study
  23.  Bridging microscopy with molecular dynamics and quantum simulations: an atomAI based pipeline
  24. Multiscale investigation of magnetic field distortion on surface of ferromagnetic materials caused by stress concentration for metal magnetic memory method
  25. Electronic structure investigation of intrinsic and extrinsic defects in LiF
  26.  A machine learning approach to map crystal orientation by optical microscopy
  27. Comparison of three state-of-the-art crystal plasticity based deformation twinning models for magnesium alloys
  28.  Relativistic domain-wall dynamics in van der Waals antiferromagnet MnPS3
  29. Multiscale modeling of ultrafast melting phenomena
  30. Computational modelling of process–structure–property–performance relationships in metal additive manufacturing: a review
  31. Hierarchical multi-response Gaussian processes for uncertainty analysis with multi-scale composite manufacturing simulation
  32. Probing the displacement damage mechanism in Si, Ge, GaAs by defects evolution analysis
  33. Mechanism of the motion of nanovehicles on hexagonal boron-nitride: A molecular dynamics study
  34.  Imaging atomic-scale chemistry from fused multi-modal electron microscopy
  35.  Machine learning of superconducting critical temperature from Eliashberg theory
  36.  Polycrystalline morphology and mechanical strength of nanotube fibers
  37.  High-throughput generation of potential energy surfaces for solid interfaces
  38. Physics makes the difference: Bayesian optimization and active learning via augmented Gaussian process
  39. A review on the application of lattice Boltzmann method for melting and solidification problems
  40. Probing the structural evolution, electronic and vibrational properties of magnesium clusters doped with two lithium atoms
  41.  Machine learned interatomic potentials using random features
  42.  First-principles search of hot superconductivity in La-XH ternary hydrides
  43.  Self-supervised optimization of random material microstructures in the small-data regime
  44. Machine learning and materials informatics approaches in the analysis of physical properties of carbon nanotubes: a review
  45. Machine learned interatomic potentials using random features
  46.  Optimization of the elastic properties of block copolymers using coarse-grained simulation and an artificial neural network
  47. The effect of stress on the migration of He gas bubbles under a thermal gradient in Fe by phase-field modeling
  48.  Intriguing magnetoelectric effect in two-dimensional ferromagnetic/perovskite oxide ferroelectric heterostructure
  49. Dimensionality effects in high‐performance thermoelectric materials: Computational and experimental progress in energy harvesting applications
  50. Materials physics from microscopy: statistical and machine learning methods for tackling inverse problems
  51. First principles study on organic cation A-site doping in CsPbI3 perovskite
  52. Full spectrum optical constant interface to the Materials Project
  53. Homogeneous nucleation of dislocations in copper: Theory and approximate description based on molecular dynamics and artificial neural networks
  54.  Phase diagram of a distorted kagome antiferromagnet and application to Y-kapellasite
  55. The N-body interatomic potential for molecular dynamics simulations of diffusion in tungsten
  56. Structure-mechanical property relations of nanoporous two-dimensional gallium selenide
  57. Prediction of grain-size transition during solidification of hypoeutectic Al-Si alloys by an improved three-dimensional sharp-interface model
  58. gpaw-tools–higher-level user interaction scripts for GPAW calculations and interatomic potential based structure optimization
  59.  Mechanism of keyhole pore formation in metal additive manufacturing
  60. Sensitivity of the electronic and topological properties of tetradymites upon atomic mutations
  61.  First-principles study on controlling transport gap of graphene nanoribbons using hybrid Armchair–Zigzag nanostructures
  62. Dislocation emission and propagation under a nano-indenter in a model high entropy alloy
  63. Accurate Prediction of Voltage of Battery Electrode Materials Using Attention Based Graph Neural Networks
  64.  Design of a graphical user interface for few-shot machine learning classification of electron microscopy data
  65. Amphoteric behavior of component and microstructure feature on CaO-Al2O3-TiO2 ternary melt by molecular dynamics simulation
  66. Machine Learning as a Tool for Specific Capacity Prediction of Prospective Potassium Battery Electrodes
  67. Constitutive behavior predictions of mushy zone during solidification by phase field model and coupled Eulerian–Lagrangian method
  68. Development of a physically-informed neural network interatomic potential for tantalum
  69. Applied stress anisotropy effect on melting of tungsten: molecular dynamics study
  70. Determination of representative volume element size for a magnetorheological elastomer
  71. Toward autonomous materials research: Recent progress and future challenges
  72. Effect of loading path on grain misorientation and geometrically necessary dislocation density in polycrystalline aluminum under reciprocating shear
  73. Numerical modeling of dendrite growth in a steady magnetic field using the two relaxation times lattice Boltzmann-phase field model
  74. Modeling of stoichiometric phases in off-eutectic compositions of directional solidifying NbSi-10Ti for phase-field simulations
  75. Machine learning predictions of superalloy microstructure
  76. Exchange interaction between the high spin Co3+ states in LaCoO3
  77. DIMS: A tool for setting up defects and impurities CASTEP calculations
  78. Supervised deep learning prediction of the formation enthalpy of complex phases using a DFT database: The σ− phase as an example
  79. Intrinsic disorder of dangling OH-bonds in the first water layer on noble metal surfaces
  80.  Efficiency in identification of internal structure in simulated monoatomic clusters: Comparison between common neighbor analysis and coordination …
  81. Molecular dynamic characteristic temperatures for predicting metallic glass forming ability
  82. Reactive molecular dynamics simulations of nickel-based heterometallic catalysts for hydrogen evolution in an alkaline KOH solution
  83. Molecular dynamics simulation on spallation of [111] Cu/Ni nano-multilayers: Voids evolution under different shock pulse duration
  84. Development of a plasticity-oriented interatomic potential for CrFeMnNi high entropy alloys
  85. Structural stability of titanate pyrochlores undergoing radiation damage
  86. High-order one-dimensional (1D) fermion in ferromagnetic RbFeF3
  87. Developing atomistic glass models using potential-free Monte Carlo method: From simple to complex structures
  88. ESpinS: A program for classical Monte-Carlo simulations of spin systems
  89. How asymmetric chirality and chain density affect chain stiffness of polymer melts
  90. Continuum to rarefied diffusive tortuosity factors in porous media from X-ray microtomography
  91. Nicholas Metropolis Award for Outstanding Doctoral Thesis Work in Computational Physics (2022): Surface processes in ion-irradiated materials from first principles
  92. The emancipation of flexoelectricity
  93.  Development and evaluation of granular simulation for integrating computational thinking into computational physics courses
  94. Deep learning for mapping element distribution of high-entropy alloys in scanning transmission electron microscopy images
  95. Data-driven quest for two-dimensional non-van der Waals materials
  96. Ab initio calculation of electron temperature dependent electron heat capacity and electron-phonon coupling factor of noble metals
  97. Shock-induced spallation in single-crystalline tantalum at elevated temperatures through molecular dynamics modeling
  98. A reverse design model for high-performance and low-cost magnesium alloys by machine learning
  99.  TeaNet: Universal neural network interatomic potential inspired by iterative electronic relaxations
  100. Towards physical insights on microstructural damage nucleation from data analytics
  101. Database Development and Component Design with Two-Dimensional Trusslike Microstructures
  102.  18 A Review of Machine
  103. A multi-phase-field model of topological pattern formation during electrochemical dealloying of binary alloys
  104. Stacking fault energy and ductility in a new zirconium alloys: A combined experimental and first-principles study
  105. An Atomistic-to-Microscale Computational Analysis of the Dislocation Pileup-induced Local Stresses near an Interface in Plastically Deformed Two-phase Materials
  106. Encoding the atomic structure for machine learning in materials science
  107. Study on the structures and electronic properties of double-walled silicon nanotubes (4, min)@(8, mout) under external electric field by SCC-DFTB calculations
  108. A Micro-macro Coupling and Physics Informed Modeling Approach for Bearing Failure with X-Ray CT Characterization
  109. Pattern Recognition for the Electronic Phase of Bismuth Antimony Thin Films
  110. Machine learning study of the magnetic ordering in 2d materials
  111.  Interatomic Fe–Cr potential for modeling kinetics on Fe surfaces
  112. Piezoelectric modulus prediction using machine learning and graph neural networks
  113. Materials Science and Molecular Modeling
  114.  Strain and interface energy of ellipsoidal inclusions subjected to volumetric eigenstrains: shape factors
  115. Uncertainty bounds for multivariate machine learning predictions on high-strain brittle fracture
  116. Review of Theoretical and Computational Methods for 2D Materials Exhibiting Charge Density Waves
  117. Effect of Fiber Waviness on Processing and Performance of Textile Composites
  118. Materials Design using an Active Subspace Batch Bayesian Optimization Approach
  119. Disordered MgB2 superconductor critical temperature modeling through regression trees
  120.  Structure and lattice thermal conductivity of grain boundaries in silicon by using machine learning potential and molecular dynamics
  121. Estimating the lower-limit of fracture toughness from ideal-strength calculations
  122. A physics-informed variational DeepONet for predicting crack path in quasi-brittle materials
  123. 2D materials bridging experiments and computations for electro/photocatalysis
  124. Crack propagation in quasi-brittle materials by fourth-order phase-field cohesive zone model
  125. Effect of Sb doping on microstructure, mechanical and electronic properties of Mg2Si in Mg2Si/AZ91 composites by experimental investigation and first-principles …
  126. A Review on DFT+ U Scheme for Structural, Electronic, Optical and Magnetic Properties of Copper Doped ZnO Wurtzite Structure
  127. Formula graph self-attention network for representation-domain independent materials discovery
  128. Machine learning interatomic potential for high throughput screening and optimization of high-entropy alloys
  129. Materials and Molecular Modelling at the Exascale
  130. Improved Optical and Electronic Properties of Single-Layer MoS2 by Co Doping for Promising Intermediate-Band Materials
  131. The structural evolution and superconductivity under pressure for superconductor AFe2As2 (A = Ba, Sr)
  132. Prediction of the electron density of states for crystalline compounds with Atomistic Line Graph Neural Networks (ALIGNN)
  133. List of Faculty
  134. DFT insights into the adsorption mechanism of five-membered aromatic heterocycles containing N, O, or S on Fe (110) surface
  135. Chalcogenide Perovskites: Tantalizing Prospects, Challenging Materials
  136. Information is everywhere
  137. Computational Discovery and Investigation of New Two Dimensional Ferroelectric Materials
  138.  Computational wave solutions of some nonlinear evolution equations
  139. Multi-Scale Modeling for Texture and Grain Topology of Polycrystalline Microstructures under Uncertainty
  140. Machine learning-enabled band gap prediction of monolayer transition metal chalcogenide alloys
  141. Magnetism and perfect spin filtering in pristine MgCl 2 nanoribbons modulated by edge modification
  142. Computational analysis of transient XMCD sum rules for laser pumped systems: When do they fail?
  143. Physics-informed deep learning for data-driven solutions of computational fluid dynamics
  144. Intermolecular and Intramolecular Friedel‐Crafts Acylation of Carboxylic Acids using Binary Ionic Liquids: An Experimental and Computational Study
  145. Computational tool for learning electrostatic physics through the development of a disruptive methodology
  146. An efficient computational framework for generating realistic 3D mesoscale concrete models using micro X-ray computed tomography images and dynamic physics …
  147. Density-of-states similarity descriptor for unsupervised learning from materials data
  148.  Twin boundary migration and reactions with stacking fault tetrahedron in Cu and CoCrCuFeNi high-entropy alloy
  149. Generative Design of Stable Semiconductor Materials Using Deep Learning And DFT
  150. Computational Study of Brønsted Acidity in the Metal-Organic Framework UiO-66
  151. Molecular Dynamic Simulation of Zigzag Silicon Carbide Nanoribbon
  152. Computational spectroscopy for point defects
  153. Computational Exploration of a Sulfonated Polybenzimidazole Membrane for 2, 3-Butanediol/Water Separation
  154. Molecular dynamic simulation of uniaxial tension deformation applied to α-Fe nanowire
  155. CateCom: a practical data-centric approach to categorization of computational models
  156. Vacancy formation energies and migration barriers in multi-principal element alloys
  157. Halide Perovskites: Advanced Photovoltaic Materials Empowered by a Unique Bonding Mechanism
  158.  High-efficient low-cost characterization of materials properties using domain-knowledge-guided self-supervised learning
  159. Quantum Computational Particle Physics: Algorithms, Resource Estimation, and Model-Building
  160.  Artificial Neural Network Potentials for Mechanics and Fracture Dynamics of Materials
  161. The role of thermal fluctuations and vibrational entropy for the delta-to-alpha transition in hybrid organic-inorganic perovskites: the FAPbI3 case
  162. Ceramic nuclear fuel performance and the role of atomic scale simulations
  163. Computational Investigation of Neutron Field modified with Various Materials
  164. Computational Perspective on Recent Advances in Quantum Electronics: From Electron Quantum Optics to Nanoelectronic Devices and Systems
  165. Computational investigations of thermoelectric properties of lead telluride, magnesium silicide, and magnesium stannide under high pressure and anisotropic stress
  166. Extending the Capability of Classical Quantum Many-Body Methods
  167. 3D Grain Shape Generation in Polycrystals Using Generative Adversarial Networks
  168. Computational study on the adsorption of arsenic pollutants on graphene-based single-atom iron adsorbents
  169. Computational Approaches to Defects and Doping in Non-Ideal Semiconductors
  170. Verification and validation of numerical models for the materials of the lumbar spine
  171. Strengthening magnesium by design: integrating alloying and dynamic processing
  172. Experimental and computational investigation of 3, 5-di-tert-butyl-2-(((3-((2-morpholinoethyl)(pyridin-2-ylmethyl) amino) propyl) imino) methyl) phenol and related …
  173. Low-dimensional heterostructures for advanced electrocatalysis: an experimental and computational perspective
  174. Orbital Hall effect in crystals: inter-atomic versus intra-atomic contributions
  175.  Effect of nanoindentation rate on plastic deformation in Cu thin films
  176. Mechanical properties and deformation mechanisms of amorphous nanoporous silicon nitride membranes via combined atomistic simulations and experiments
  177.  Surface Magnetism in Y Co2
  178. Onset of metallic transition in molecular liquid hydrogen
  179. Janus Ga2SeTe/In2SSe heterostructures: Tunable electronic, optical, and photocatalytic properties
  180. Multi-Scale Structural Analysis Enhanced By Machine Learning With Applications To 3D Printed Aerospace Structures
  181. A physically-based computational approach for processing-microstructure-property linkage of materials additively manufactured by laser powder bed fusion
  182. An analytical approach to evaluate effective coefficients of 1–3 piezoelectric composites
  183.  Evaluation of Performance of Chlorinated Polyethylene Using Wireless Network and Artificial Intelligence Technology
  184. Impact of impurities and time on thermoelectric performance of MgAgSb
  185. High temperature superconductivity in the candidate phases of solid hydrogen
  186. In-Situ Calibrated Digital Process Twin Models for Resource Efficient Manufacturing
  187. Quasi-1D electronic transport and isotropic phonon transport in the Zintl Ca5In2Sb6
  188. Influence of impurities and degradation on carbon fiber and amorphous carbon thermal conductivity
  189.  The role of impurities and degradation on the thermal conductivity of carbon fiber and amorphous carbon
  190. Molecular Dynamics Simulations of Structural Changes for a Molten Ag54Cu1 Cluster during Cooling
  191. Computational evaluation of optoelectronic, thermodynamic and electron transport properties of CuYZ2 (Z= S, Se and Te) chalcogenides semiconductors
  192. Ephemeral data derived potentials for random structure search
  193. Criticality and marginal stability of the shear jamming transition of frictionless soft spheres
  194. On physics-informed data-driven isotropic and anisotropic constitutive models through probabilistic machine learning and space-filling sampling
  195. Multiscale machine-learning interatomic potentials for ferromagnetic and liquid iron
  196. Simulating Pitting Corrosion in AM 316L Microstructures Through Phase Field Methods and Computational Modeling
  197. Robust Dirac spin gapless semiconductors in a two-dimensional oxalate based organic Honeycomb-Kagome lattice
  198. Development, verification, and validation of comprehensive acoustic fluid‐structure interaction capabilities in an open‐source computational platform
  199. ImageMech: From image to particle spring network for mechanical characterization
  200. First principle investigations on gas molecules (CO2, CO, NO2, NO and O2) using Armchair GaN nanoribbons for nano sensor applications
  201. Adapting a Multi-Material ALE with AMR Method for Physics of High-Speed Material Interactions
  202. Understanding Catalyst Inhibition from Biogenic Impurities in Transfer Hydrogenation of a Biorenewable Platform Chemical
  203. Convergence analysis and validation of a discrete element model of the human lumbar spine
  204. Optoelectronic Properties of Mixed Iodide–Bromide Perovskites from First-Principles Computational Modeling and Experiment
  205. Strong Zeeman splitting in orbital-hybridized valleytronic interfaces
  206. A molecular dynamics study of a cascade induced irradiation creep mechanism in pure copper
  207.  Materials for a Sustainable Microelectronics Future: Electric Field Control of Magnetism with Multiferroics
  208. Advances in computational intelligence of polymer composite materials: machine learning assisted modeling, analysis and design
  209.  Dynamical and Nonstandard Computational Analysis of Heroin Epidemic Model
  210. Numerical Analysis of the Temperature Field during Single-pass Two-layers Laser Additive Manufacturing of Fused Silica Glass
  211. The phase diagrams of beryllium and magnesium oxide at megabar pressures
  212. Structural, electronic, and mechanical properties of Y7Ru4InGe12: a first-principle study
  213. Ab initio study of structural, electronic, mechanical and optical properties of the tetragonal Cs2AgBiBr6 halide double perovskite
  214. Analysis of the mechanical behavior of adobe walls without reinforcement through computational modelling
  215. Radiation Damage in High Entropy Alloys
  216. Role of void shape on shock responses of nanoporous metallic glasses via molecular dynamics simulation
  217. Computational Analysis of Strain-Induced Effects on the Dynamic Properties of C60 in Fullerite
  218. The Ir–OOOO–Ir Transition State and the Mechanism of the Oxygen Evolution Reaction on IrO2 (110)
  219. Adaptively compressed exchange in LAPW
  220.  A non-local model for the description of twinning in polycrystalline materials in the context of infinitesimal strains: application to a magnesium alloy

Research Topics Physics

Prof.Fazal Rehman Shamil (Available for Professional Discussions)
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