Integrating data mining and machine learning to discover high-strength ductile titanium alloys

A brief review of data-driven ICME for intelligently discovering advanced structural metal materials: Insight into atomic and electronic building blocks

(2020) William Yi Wang et al.   JOURNAL OF MATERIALS RESEARCH

Accelerated design of Fe-based soft magnetic materials using machine learning and stochastic optimization

(2020) Yuhao Wang et al.   ACTA MATERIALIA

Solving the electronic structure problem with machine learning

(2019) Anand Chandrasekaran et al.   npj Computational Materials

Advances in Density-Functional Calculations for Materials Modeling

(2019) Reinhard J. Maurer et al.   Annual Review of Materials Research

Local lattice distortion mediated formation of stacking faults in Mg alloys

(2019) William Yi Wang et al.   ACTA MATERIALIA

Structure prediction drives materials discovery

(2019) Artem R. Oganov et al.   Nature Reviews Materials

New frontiers for the materials genome initiative

(2019) Juan J. de Pablo et al.   npj Computational Materials

Multiscale Entropy and Its Implications to Critical Phenomena, Emergent Behaviors, and Information

(2019) Zi-Kui Liu et al.   JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION

When a defect is a pathway to improve stability: a case study of the L12 Co3TM superlattice intrinsic stacking fault

(2019) Ying Zhang et al.   JOURNAL OF MATERIALS SCIENCE

Accelerated Search for BaTiO 3 ‐Based Ceramics with Large Energy Storage at Low Fields Using Machine Learning and Experimental Design

(2019) Ruihao Yuan et al.   Advanced Science

Selecting Doping Elements by Data Mining for Advanced Magnets

(2019) Dong Liu et al.   CHEMISTRY OF MATERIALS

Reliable and explainable machine-learning methods for accelerated material discovery

(2019) Bhavya Kailkhura et al.   npj Computational Materials

Accelerated Discovery of Large Electrostrains in BaTiO3 -Based Piezoelectrics Using Active Learning

(2018) Ruihao Yuan et al.   ADVANCED MATERIALS

Revealing the local lattice strains and strengthening mechanisms of Ti alloys

(2018) Chengxiong Zou et al.   COMPUTATIONAL MATERIALS SCIENCE

Ocean of Data: Integrating First-Principles Calculations and CALPHAD Modeling with Machine Learning

(2018) Zi-Kui Liu   JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION

When defects are not defects

(2018) Arkady V. Krasheninnikov   NATURE MATERIALS

Inverse molecular design using machine learning: Generative models for matter engineering

(2018) Benjamin Sanchez-Lengeling et al.   SCIENCE

Integrated computational materials engineering for advanced materials: A brief review

(2018) William Yi Wang et al.   COMPUTATIONAL MATERIALS SCIENCE

Ultrastrong steel via minimal lattice misfit and high-density nanoprecipitation

(2017) Suihe Jiang et al.   NATURE

Playing with defects in metals

(2017) Xiuyan Li et al.   NATURE MATERIALS

Dislocation nucleation facilitated by atomic segregation

(2017) Lianfeng Zou et al.   NATURE MATERIALS

Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment

(2017) Qimin Yan et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Nobel Lecture: Topological defects and phase transitions

(2017) John Michael Kosterlitz   REVIEWS OF MODERN PHYSICS

Tracing the coupled atomic shear and shuffle for a cubic to a hexagonal crystal transition

(2017) H.L. Wang et al.   SCRIPTA MATERIALIA

Atomic and electronic basis for the serrations of refractory high-entropy alloys

(2017) William Yi Wang et al.   npj Computational Materials

Athermal and deformation-induced ω-phase transformations in biomedical beta-type alloy Ti–9Cr–0.2O

(2016) Huihong Liu et al.   ACTA MATERIALIA

Phase precipitation behavior during isothermal deformation in β-quenched near beta titanium alloy Ti-7333

(2016) Ke Hua et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Superelasticity and Tunable Thermal Expansion across a Wide Temperature Range

(2016) Y.L. Hao et al.   JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY

Can artificial intelligence create the next wonder material?

(2016) Nicola Nosengo   NATURE

Machine-learning-assisted materials discovery using failed experiments

(2016) Paul Raccuglia et al.   NATURE

Polysynthetic twinned TiAl single crystals for high-temperature applications

(2016) Guang Chen et al.   NATURE MATERIALS

Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach

(2016) Rafael Gómez-Bombarelli et al.   NATURE MATERIALS

Reproducibility in density functional theory calculations of solids

(2016) K. Lejaeghere et al.   SCIENCE

Power law scaled hardness of Mn strengthened nanocrystalline Al Mn non-equilibrium solid solutions

(2016) William Yi Wang et al.   SCRIPTA MATERIALIA

Phase transformation strengthening of high-temperature superalloys

(2016) T. M. Smith et al.   Nature Communications

Computational predictions of energy materials using density functional theory

(2016) Anubhav Jain et al.   Nature Reviews Materials

Effect of cryo-deformation on structure and properties of CoCrFeNiMn high-entropy alloy

(2015) N. Stepanov et al.   INTERMETALLICS

Solid-Solution Hardening in Mg-Gd-TM (TM = Ag, Zn, and Zr) Alloys: An Integrated Density Functional Theory and Electron Work Function Study

(2015) William Yi Wang et al.   JOM

Dislocation locking versus easy glide in titanium and zirconium

(2015) Emmanuel Clouet et al.   NATURE MATERIALS

Big–deep–smart data in imaging for guiding materials design

(2015) Sergei V. Kalinin et al.   NATURE MATERIALS

Origin of dramatic oxygen solute strengthening effect in titanium

(2015) Q. Yu et al.   SCIENCE

Machine learning: Trends, perspectives, and prospects

(2015) M. I. Jordan et al.   SCIENCE

Generalized stacking fault energy, ideal strength and twinnability of dilute Mg-based alloys: A first-principles study of shear deformation

(2014) S.L. Shang et al.   ACTA MATERIALIA

Perspective on Materials Genome®

(2014) Zikui Liu   CHINESE SCIENCE BULLETIN

Theoretical investigation of theω-related phases inTiAl−Nb/Mo alloys

(2014) Qing-Miao Hu et al.   PHYSICAL REVIEW B

Review of effect of oxygen on room temperature ductility of titanium and titanium alloys

(2014) M. Yan et al.   POWDER METALLURGY

The future lies in uncertainty

(2014) D. J. Spiegelhalter   SCIENCE

Thermal Expansion Anomaly Regulated by Entropy

(2014) Zi-Kui Liu et al.   Scientific Reports

Big data: the driver for innovation in databases

(2014) Bin Cui et al.   National Science Review

Four decades of materials developments transform society

(2013) Philip Ball   MRS BULLETIN

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Materials genomics: From CALPHAD to flight

(2013) G.B. Olson et al.   SCRIPTA MATERIALIA

Pure-Shuffle Nucleation of Deformation Twins in Hexagonal-Close-Packed Metals

(2013) J. Wang et al.   Materials Research Letters

Generating derivative structures at a fixed concentration

(2012) Gus L.W. Hart et al.   COMPUTATIONAL MATERIALS SCIENCE

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Changing the Equation on Scientific Data Visualization

(2011) P. Fox et al.   SCIENCE

The Bonding Electron Density in Aluminum

(2011) P. N. H. Nakashima et al.   SCIENCE

The Future of Metals

(2010) K. Lu   SCIENCE