The low coordination number of nitrogen in hard tungsten nitrides: a first-principles study

Nitrogen concentration driving the hardness of rhenium nitrides

(2014) Zhonglong Zhao et al.   Scientific Reports

Structure and mechanical properties of tungsten mononitride under high pressure from first-principles calculations

(2013) Jiaqian Qin et al.   COMPUTATIONAL MATERIALS SCIENCE

Theoretical study on tetragonal transition metal dinitrides from first principles calculations

(2013) Haiyan Yan et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

(2013) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Synthesis, Crystal Structure, and Elastic Properties of Novel Tungsten Nitrides

(2012) Shanmin Wang et al.   CHEMISTRY OF MATERIALS

New developments in evolutionary structure prediction algorithm USPEX

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

Superhard transition metal tetranitrides: XN4 (X = Re, Os, W)

(2012) Sezgin Aydin et al.   JOURNAL OF MATERIALS RESEARCH

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

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vibrational properties of Re2N and Re3N compounds

(2011) E. Deligoz et al.   SOLID STATE COMMUNICATIONS

Synthesis of Binary Transition Metal Nitrides, Carbides and Borides from the Elements in the Laser-Heated Diamond Anvil Cell and Their Structure-Property Relations

(2011) Alexandra Friedrich et al.   Materials

Structural, elastic, electronic and dynamical properties of OsB and ReB: Density functional calculations

(2010) Yanling Li et al.   CHEMICAL PHYSICS LETTERS

Intrinsic hardness of crystalline solids

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

Nature of N−N Bonding within High-Pressure Noble-Metal Pernitrides and the Prediction of Lanthanum Pernitride

(2010) Michael Wessel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Novel Rhenium Nitrides

(2010) Alexandra Friedrich 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

High-Pressure Synthesis of Tantalum Nitride Having Orthorhombic U2S3Structure

(2009) Andreas Zerr et al.   ADVANCED FUNCTIONAL MATERIALS

First-principles study of W, WN, WN2, and WN3

(2009) Lu Song et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Ultra-incompressible phases of tungsten dinitride predicted from first principles

(2009) Hui Wang et al.   PHYSICAL REVIEW B

High-Pressure Phases of Nitrogen

(2009) Chris J. Pickard et al.   PHYSICAL REVIEW LETTERS

Hardness of covalent compounds: Roles of metallic component and d valence electrons

(2008) Xiaoju Guo et al.   JOURNAL OF APPLIED PHYSICS

Synthesis and characterization of nitrides of iridium and palladium

(2008) Jonathan C. Crowhurst et al.   JOURNAL OF MATERIALS RESEARCH

Transition pathway ofCO2crystals under high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B

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

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B