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

Peierls-Distorted Monoclinic MnB4with a MnMn Bond

(2014) Arno Knappschneider et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Stability of 41 metal–boron systems at 0GPa and 30GPa from first principles

(2014) A.G. Van Der Geest et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Structural distortion and band gap opening of hard MnB4 in comparison with CrB4 and FeB4

(2014) Meng Yang et al.   JOURNAL OF SOLID STATE CHEMISTRY

Peierls distortion, magnetism, and high hardness of manganese tetraboride

(2014) Huiyang Gou et al.   PHYSICAL REVIEW B

Stability of MnB2 with AlB2-type structure revealed by first-principles calculations and experiments

(2013) Huiyang Gou et al.   APPLIED PHYSICS LETTERS

Interstitial-boron solution strengthened WB3+x

(2013) Xiyue Cheng et al.   APPLIED PHYSICS LETTERS

Discovery of a Superhard Iron Tetraboride Superconductor

(2013) Huiyang Gou et al.   PHYSICAL REVIEW LETTERS

Unusual rigidity and ideal strength of CrB4 and MnB4

(2012) Huiyang Gou et al.   APPLIED PHYSICS LETTERS

First-principles calculations of MnB4, TcB4, and ReB4 with the MnB4-type structure

(2012) Wen-Jie Zhao et al.   COMPUTATIONAL MATERIALS SCIENCE

AFLOW: An automatic framework for high-throughput materials discovery

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

New developments in evolutionary structure prediction algorithm USPEX

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

Structural phase transitions of FeCo and FeNi nanoparticles: A molecular dynamics study

(2012) L. J. Meng et al.   JOURNAL OF APPLIED PHYSICS

How to get superhard MnB2: a first-principles study

(2012) Jing Fan et al.   JOURNAL OF MATERIALS CHEMISTRY

Toward Inexpensive Superhard Materials: Tungsten Tetraboride-Based Solid Solutions

(2012) Reza Mohammadi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A search model for topological insulators with high-throughput robustness descriptors

(2012) Kesong Yang et al.   NATURE MATERIALS

Structure, bonding, and possible superhardness of CrB4

(2012) Haiyang Niu et al.   PHYSICAL REVIEW B

Pressure-Driven Evolution of the Covalent Network inCaB6

(2012) A. N. Kolmogorov et al.   PHYSICAL REVIEW LETTERS

Families of Superhard Crystalline Carbon Allotropes Constructed via Cold Compression of Graphite and Nanotubes

(2012) Haiyang Niu et al.   PHYSICAL REVIEW LETTERS

How Evolutionary Crystal Structure Prediction Works—and Why

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

Possible routes for synthesis of new boron-rich Fe–B and Fe1−xCrxB4 compounds

(2011) A. F. Bialon et al.   APPLIED PHYSICS LETTERS

Modeling hardness of polycrystalline materials and bulk metallic glasses

(2011) Xing-Qiu Chen et al.   INTERMETALLICS

Opportunities and challenges for first-principles materials design and applications to Li battery materials

(2011) Gerbrand Ceder   MRS BULLETIN

Hardness ofT-carbon: Density functional theory calculations

(2011) Xing-Qiu Chen et al.   PHYSICAL REVIEW B

Tungsten tetraboride, an inexpensive superhard material

(2011) R. Mohammadi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Mechanical and electronic properties of diborides of transition 3d–5d metals from first principles: Toward search of novel ultra-incompressible and superhard materials

(2011) A.L. Ivanovskii   PROGRESS IN MATERIALS SCIENCE

Body-Centered TetragonalC4: A Viablesp3Carbon Allotrope

(2010) Koichiro Umemoto et al.   PHYSICAL REVIEW LETTERS

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

Advancements in the Search for Superhard Ultra-Incompressible Metal Borides

(2009) Jonathan B. Levine et al.   ADVANCED FUNCTIONAL MATERIALS

Ionic high-pressure form of elemental boron

(2009) Artem R. Oganov et al.   NATURE

First-principles calculations ofMnB2,TcB2, andReB2within theReB2-type structure

(2009) Sezgin Aydin et al.   PHYSICAL REVIEW B

Transition Metal Borides: Superhard versus Ultra-incompressible

(2008) Qinfen Gu et al.   ADVANCED MATERIALS

Preparation and Properties of Metallic, Superhard Rhenium Diboride Crystals

(2008) Jonathan B. Levine et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B

Electronic and Structural Origin of Ultraincompressibility of5dTransition-Metal DiboridesMB2(M=W, Re, Os)

(2008) Xing-Qiu Chen et al.   PHYSICAL REVIEW LETTERS

Electronegativity Identification of Novel Superhard Materials

(2008) Keyan Li et al.   PHYSICAL REVIEW LETTERS