Predicting elastic properties of hard-coating alloys using ab-initio and machine learning methods

Transfer learning for materials informatics using crystal graph convolutional neural network

(2021) Joohwi Lee et al.   COMPUTATIONAL MATERIALS SCIENCE

Machine learning for alloys

(2021) Gus L. W. Hart et al.   Nature Reviews Materials

Materials property prediction for limited datasets enabled by feature selection and joint learning with MODNet

(2021) Pierre-Paul De Breuck et al.   npj Computational Materials

High-entropy ceramics

(2020) Corey Oses et al.   Nature Reviews Materials

Application of machine learning methods for predicting new superhard materials

(2020) Efim Mazhnik et al.   JOURNAL OF APPLIED PHYSICS

On the importance of hexagonal phases in TM (TM = Ti, Zr, and Hf) mono-nitrides

(2020) Mateo Arango-Ramirez et al.   JOURNAL OF APPLIED PHYSICS

Machine Learning for Condensed Matter Physics

(2020) Edwin Bedolla et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Computational discovery of hard and superhard materials

(2019) Alexander G. Kvashnin et al.   JOURNAL OF APPLIED PHYSICS

First-principles and Machine Learning Predictions of Elasticity in Severely Lattice-distorted High-Entropy Alloys with Experimental Validation

(2019) George Kim et al.   ACTA MATERIALIA

Applying a machine learning interatomic potential to unravel the effects of local lattice distortion on the elastic properties of multi-principal element alloys

(2019) Mehdi Jafary-Zadeh et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Predicting Materials Properties with Little Data Using Shotgun Transfer Learning

(2019) Hironao Yamada et al.   ACS Central Science

Predicting superhard materials via a machine learning informed evolutionary structure search

(2019) Patrick Avery et al.   npj Computational Materials

A model of hardness and fracture toughness of solids

(2019) Efim Mazhnik et al.   JOURNAL OF APPLIED PHYSICS

Machine learning directed search for ultraincompressible, superhard materials

(2018) Aria Mansouri Tehrani et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties

(2018) Tian Xie et al.   PHYSICAL REVIEW LETTERS

A strategy to apply machine learning to small datasets in materials science

(2018) Ying Zhang et al.   npj Computational Materials

Hard and superhard materials: A computational perspective

(2018) Aria Mansouri Tehrani et al.   JOURNAL OF SOLID STATE CHEMISTRY

Alloying effect on the elastic properties of refractory high-entropy alloys

(2017) Li-Yun Tian et al.   MATERIALS & DESIGN

Local lattice distortion in high-entropy alloys

(2017) Hongquan Song et al.   PHYSICAL REVIEW MATERIALS

Temperature-dependent elastic properties of Ti1−xAlxN alloys

(2015) Nina Shulumba et al.   APPLIED PHYSICS LETTERS

Elastic constants of random solid solutions by SQS and CPA approaches: the case of fcc Ti-Al

(2015) Li-Yun Tian et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Charting the complete elastic properties of inorganic crystalline compounds

(2015) Maarten de Jong et al.   Scientific Data

Necessary and sufficient elastic stability conditions in various crystal systems

(2014) Félix Mouhat et al.   PHYSICAL REVIEW B

Efficient stochastic generation of special quasirandom structures

(2013) A. van de Walle et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Alloying-related trends from first principles: An application to the Ti–Al–X–N system

(2013) David Holec et al.   JOURNAL OF APPLIED PHYSICS

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Microscopic theory of hardness and design of novel superhard crystals

(2012) Yongjun Tian et al.   INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS

Ab initioelastic tensor of cubic Ti0.5Al0.5N alloys: Dependence of elastic constants on size and shape of the supercell model and their convergence

(2012) Ferenc Tasnádi et al.   PHYSICAL REVIEW B

Improving thermal stability of hard coating films via a concept of multicomponent alloying

(2011) H. Lind et al.   APPLIED PHYSICS LETTERS

Phase stability and alloy-related trends in Ti–Al–N, Zr–Al–N and Hf–Al–N systems from first principles

(2011) David Holec et al.   SURFACE & COATINGS TECHNOLOGY

Phase Stability and Elasticity of TiAlN

(2011) Igor A. Abrikosov et al.   Materials

Intrinsic hardness of crystalline solids

(2010) J. S. Tse   Journal of Superhard Materials

Towards the theory of hardness of materials

(2010) A. R. Oganov et al.   Journal of Superhard Materials