| # | Title | Journal | Year | Citations |
|---|
| 1 | CaCl2-typeSiO2at high pressures">First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures | Physical Review B | 2008 | 4,498 |
| 2 | High-temperature structural intermetallics | Acta Materialia | 2000 | 713 |
| 3 | Defect energetics in ZnO: A hybrid Hartree-Fock density functional study | Physical Review B | 2008 | 655 |
| 4 | Assignment of pre‐edge peaks in K‐edge x‐ray absorption spectra of 3d transition metal compounds: electric dipole or quadrupole? | X-Ray Spectrometry | 2008 | 577 |
| 5 | Strengthening mechanisms in nanostructured high-purity aluminium deformed to high strain and annealed | Acta Materialia | 2009 | 523 |
| 6 | Néel-type skyrmion lattice with confined orientation in the polar magnetic semiconductor GaV4S8 | Nature Materials | 2015 | 523 |
| 7 | Effect of block size on the strength of lath martensite in low carbon steels | Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing | 2006 | 514 |
| 8 | Heterostructured materials: superior properties from hetero-zone interaction | Materials Research Letters | 2021 | 505 |
| 9 | Ti3SiC2,Ti3First-principles phonon calculations of thermal expansion inTi3SiC2,Ti3 | Physical Review B | 2010 | 429 |
| 10 | Phonon-phonon interactions in transition metals | Physical Review B | 2011 | 363 |
| 11 | Energetics of native defects in ZnO | Journal of Applied Physics | 2001 | 360 |
| 12 | Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization | Physical Review Letters | 2015 | 343 |
| 13 | Friction stress and Hall-Petch relationship in CoCrNi equi-atomic medium entropy alloy processed by severe plastic deformation and subsequent annealing | Scripta Materialia | 2017 | 336 |
| 14 | Crystal and electronic structures of superstructural Li1−x[Co1/3Ni1/3Mn1/3]O2 (0≤x≤1) | Journal of Power Sources | 2003 | 316 |
| 15 | Size effect, critical resolved shear stress, stacking fault energy, and solid solution strengthening in the CrMnFeCoNi high-entropy alloy | Scientific Reports | 2016 | 316 |
| 16 | Microstructure of Fragile Metallic Glasses Inferred from Ultrasound-Accelerated Crystallization in Pd-Based Metallic Glasses | Physical Review Letters | 2005 | 309 |
| 17 | Ultrastrong Medium‐Entropy Single‐Phase Alloys Designed via Severe Lattice Distortion | Advanced Materials | 2019 | 301 |
| 18 | Ultrafine-Grained AlCoCrFeNi2.1Eutectic High-Entropy Alloy | Materials Research Letters | 2016 | 296 |
| 19 | Point defects in ZnO: an approach from first principles | Science and Technology of Advanced Materials | 2011 | 279 |
| 20 | First-principles calculations of native defects in tin monoxide | Physical Review B | 2006 | 276 |
| 21 | Band alignment of semiconductors from density-functional theory and many-body perturbation theory | Physical Review B | 2014 | 271 |
| 22 | Structures and energetics of Ga2O3polymorphs | Journal of Physics Condensed Matter | 2007 | 253 |
| 23 | Development of refractory ohmic contact materials for gallium arsenide compound semiconductors | Science and Technology of Advanced Materials | 2002 | 252 |
| 24 | Tailoring nanostructures and mechanical properties of AlCoCrFeNi2.1 eutectic high entropy alloy using thermo-mechanical processing | Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing | 2016 | 252 |
| 25 | Prediction model of band gap for inorganic compounds by combination of density functional theory calculations and machine learning techniques | Physical Review B | 2016 | 252 |
| 26 | Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single- and binary-component solids | Physical Review B | 2014 | 243 |
| 27 | Representation of compounds for machine-learning prediction of physical properties | Physical Review B | 2017 | 220 |
| 28 | Debye temperature and stiffness of carbon and boron nitride polymorphs from first principles calculations | Physical Review B | 2006 | 218 |
| 29 | Lithium Iron Borates as High‐Capacity Battery Electrodes | Advanced Materials | 2010 | 218 |
| 30 | Nanomaterials by severe plastic deformation: review of historical developments and recent advances | Materials Research Letters | 2022 | 215 |
| 31 | Effects of surface treatments and metal work functions on electrical properties atp-GaN/metal interfaces | Journal of Applied Physics | 1997 | 213 |
| 32 | L12-Strengthened Cobalt-Base Superalloys | Annual Review of Materials Research | 2015 | 213 |
| 33 | First-principles approach to chemical diffusion of lithium atoms in a graphite intercalation compound | Physical Review B | 2008 | 210 |
| 34 | Simultaneous Strength-Ductility Enhancement of a Nano-Lamellar AlCoCrFeNi2.1 Eutectic High Entropy Alloy by Cryo-Rolling and Annealing | Scientific Reports | 2018 | 209 |
| 35 | Bulk-Nanoporous-Silicon Negative Electrode with Extremely High Cyclability for Lithium-Ion Batteries Prepared Using a Top-Down Process | Nano Letters | 2014 | 208 |
| 36 | Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis | Nature Communications | 2016 | 208 |
| 37 | Enrichment of Gd and Al atoms in the quadruple close packed planes and their in-plane long-range ordering in the long period stacking-ordered phase in the Mg–Al–Gd system | Acta Materialia | 2011 | 205 |
| 38 | Variant selection in heterogeneous nucleation on defects in diffusional phase transformation and precipitation | Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing | 2001 | 191 |
| 39 | Effects of quaternary alloying elements on the γ′ solvus temperature of Co–Al–W based alloys with fcc/L12 two-phase microstructures | Journal of Alloys and Compounds | 2010 | 190 |
| 40 | Effect of partitioning of Mn and Si on the growth kinetics of cementite in tempered Fe–0.6 mass% C martensite | Acta Materialia | 2007 | 186 |
| 41 | Ionization Potentials of Solids: The Importance of Vertex Corrections | Physical Review Letters | 2014 | 184 |
| 42 | Atomic displacement in the CrMnFeCoNi high-entropy alloy – A scaling factor to predict solid solution strengthening | AIP Advances | 2016 | 183 |
| 43 | Accelerated Materials Design of Lithium Superionic Conductors Based on First‐Principles Calculations and Machine Learning Algorithms | Advanced Energy Materials | 2013 | 178 |
| 44 | Transparent ultra water-repellent poly(ethylene terephthalate) substrates fabricated by oxygen plasma treatment and subsequent hydrophobic coating | Applied Surface Science | 2005 | 177 |
| 45 | Direct Observation of a Metastable Crystal Phase of LixFePO4 under Electrochemical Phase Transition | Journal of the American Chemical Society | 2013 | 177 |
| 46 | Temperature dependence of yield stress, deformation mode and deformation structure in single crystals of TiAl (Ti−56 at.% Al) | Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties | 1997 | 175 |
| 47 | Effect of elemental combination on friction stress and Hall-Petch relationship in face-centered cubic high / medium entropy alloys | Acta Materialia | 2019 | 173 |
| 48 | First-principles calculations of ELNES and XANES of selected wide-gap materials: Dependence on crystal structure and orientation | Physical Review B | 2004 | 162 |
| 49 | Yield strength and misfit volumes of NiCoCr and implications for short-range-order | Nature Communications | 2020 | 162 |
| 50 | Atomistic study of non-Schmid effects in the plastic yielding of bcc metals | Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties | 2001 | 159 |
