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

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