Coevolutionary search for optimal materials in the space of all possible compounds

Structure, Stability and Mechanical Properties of Boron-Rich Mo–B Phases: A Computational Study

(2020) Dmitry V. Rybkovskiy et al.   Journal of Physical Chemistry Letters

Simple and accurate model of fracture toughness of solids

(2019) Haiyang Niu et al.   JOURNAL OF APPLIED PHYSICS

Structure prediction drives materials discovery

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

Computational discovery of hard and superhard materials

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

A model of hardness and fracture toughness of solids

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

New predicted ground state and high pressure phases of TcB 3 and TcB 4 : First-principles

(2018) Chun Ying et al.   COMPUTATIONAL MATERIALS SCIENCE

Vanadium Diboride (VB2) Synthesized at High Pressure: Elastic, Mechanical, Electronic, and Magnetic Properties and Thermal Stability

(2018) Pei Wang et al.   INORGANIC CHEMISTRY

New Tungsten Borides, Their Stability and Outstanding Mechanical Properties

(2018) Alexander G. Kvashnin et al.   Journal of Physical Chemistry Letters

Computational Search for Novel Hard Chromium-Based Materials

(2017) Alexander G. Kvashnin et al.   Journal of Physical Chemistry Letters

Prediction on technetium triboride from first-principles calculations

(2017) Xiaojia Miao et al.   SOLID STATE COMMUNICATIONS

A first-principles investigation of a new hard multi-layered MnB2 structure

(2017) Chunhong Xu et al.   RSC Advances

Exploring high-pressure FeB 2 : Structural and electronic properties predictions

(2016) Ismail Harran et al.   JOURNAL OF ALLOYS AND COMPOUNDS

BP: synthesis and properties of boron phosphide

(2016) Katherine Woo et al.   Materials Research Express

New crystal structure and physical properties of TcB from first-principles calculations

(2015) Gang-Tai Zhang et al.   Chinese Physics B

Unraveling Stable Vanadium Tetraboride and Triboride by First-Principles Computations

(2015) Lailei Wu et al.   Journal of Physical Chemistry C

High-Energy Density and Superhard Nitrogen-Rich B-N Compounds

(2015) Yinwei Li et al.   PHYSICAL REVIEW LETTERS

Hardness of FeB4: Density functional theory investigation

(2014) Miao Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Variable-composition structural optimization and experimental verification of MnB3 and MnB4

(2014) Haiyang Niu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principles calculation of the indentation strength ofFeB4

(2014) Bing Li et al.   PHYSICAL REVIEW B

Peierls distortion, magnetism, and high hardness of manganese tetraboride

(2014) Huiyang Gou et al.   PHYSICAL REVIEW B

Electronic structures and mechanical properties of iron borides from first principles

(2014) Yanpeng Gou et al.   SOLID STATE COMMUNICATIONS

Correlation between hardness and bond orientation of vanadium borides

(2014) Y. Pan et al.   RSC Advances

Phase stability and physical properties of technetium borides: A first-principles study

(2013) Jing He Wu et al.   COMPUTATIONAL MATERIALS SCIENCE

Novel stable compounds in the Mg–O system under high pressure

(2013) Qiang Zhu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Discovery of a Superhard Iron Tetraboride Superconductor

(2013) Huiyang Gou et al.   PHYSICAL REVIEW LETTERS

Unexpected Stable Stoichiometries of Sodium Chlorides

(2013) W. Zhang et al.   SCIENCE

Structures, stability, mechanical and electronic properties of α-boron and α*-boron

(2013) Chaoyu He et al.   AIP Advances

An unusual variation of stability and hardness in molybdenum borides

(2012) Yongcheng Liang et al.   APPLIED PHYSICS LETTERS

New developments in evolutionary structure prediction algorithm USPEX

(2012) Andriy O. Lyakhov et al.   COMPUTER PHYSICS COMMUNICATIONS

Z-BN: a novel superhard boron nitride phase

(2012) Chaoyu He et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

How Evolutionary Crystal Structure Prediction Works—and Why

(2011) Artem R. Oganov et al.   ACCOUNTS OF CHEMICAL RESEARCH

Modeling hardness of polycrystalline materials and bulk metallic glasses

(2011) Xing-Qiu Chen et al.   INTERMETALLICS

Mechanical properties and hardness of boron and boron-rich solids

(2011) S. Veprek et al.   Journal of Superhard Materials

Denser than diamond:Ab initiosearch for superdense carbon allotropes

(2011) Qiang Zhu et al.   PHYSICAL REVIEW B

Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO2

(2011) Andriy O. Lyakhov et al.   PHYSICAL REVIEW B

Crystal fingerprint space – a novel paradigm for studying crystal-structure sets

(2010) Mario Valle et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Structural Modifications and Mechanical Properties of Molybdenum Borides from First Principles

(2010) Meiguang Zhang et al.   Journal of Physical Chemistry C

New Superconducting and Semiconducting Fe-B Compounds Predicted with anAb InitioEvolutionary Search

(2010) A. N. Kolmogorov et al.   PHYSICAL REVIEW LETTERS

Evolutionary Crystal Structure Prediction as a Method for the Discovery of Minerals and Materials

(2010) A. R. Oganov et al.   Reviews in Mineralogy & Geochemistry

New Hard and Superhard Materials: RhB1.1and IrB1.35

(2009) J.V. Rau et al.   CHEMISTRY OF MATERIALS

Transition Metal Borides: Superhard versus Ultra-incompressible

(2008) Qinfen Gu et al.   ADVANCED MATERIALS

Correlation between hardness and elastic moduli of the ultraincompressible transition metal diborides RuB2, OsB2, and ReB2

(2008) Hsiu-Ying Chung et al.   APPLIED PHYSICS LETTERS

Superhard Rhenium Diboride Films: Preparation and Characterization

(2008) Alessandro Latini et al.   CHEMISTRY OF MATERIALS