Global Structural Optimization of Tungsten Borides

CALYPSO: A method for crystal structure prediction

(2012) Yanchao Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

A novel low compressible and superhard carbon nitride: Body-centered tetragonal CN2

(2012) Quan Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Unexpectedly low indentation strength of WB3and MoB3from first principles

(2012) Chenpeng Zang et al.   PHYSICAL REVIEW B

Indentation strength of ultraincompressible rhenium boride, carbide, and nitride from first-principles calculations

(2012) Chenpeng Zang et al.   PHYSICAL REVIEW B

Exploring the high-pressure behavior of superhard tungsten tetraboride

(2012) Miao Xie et al.   PHYSICAL REVIEW B

Stability and Strength of Transition-Metal Tetraborides and Triborides

(2012) R. F. Zhang et al.   PHYSICAL REVIEW LETTERS

Spiral chain O4 form of dense oxygen

(2012) L. Zhu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Superconductive sodalite-like clathrate calcium hydride at high pressures

(2012) H. Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Neutron diffraction and observation of superconductivity for tungsten borides, WB and W2B4

(2012) Mehmet Kayhan et al.   SOLID STATE SCIENCES

Peculiar structure and tensile strength of WB4: nonstoichiometric origin

(2012) Huiyang Gou et al.   AIP Advances

Investigation of W2B and β-WB high-temperature phases in coatings produced by a shaped charge explosion

(2011) S. A. Gromilov et al.   JOURNAL OF STRUCTURAL CHEMISTRY

Thermodynamic identification of tungsten borides

(2011) Yongcheng Liang et al.   PHYSICAL REVIEW B

Predicted Novel High-Pressure Phases of Lithium

(2011) Jian Lv et al.   PHYSICAL REVIEW LETTERS

Substitutional Alloy of Bi and Te at High Pressure

(2011) Li Zhu et al.   PHYSICAL REVIEW LETTERS

Tungsten tetraboride, an inexpensive superhard material

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

High pressure partially ionic phase of water ice

(2011) Yanchao Wang et al.   Nature Communications

Phase stability and mechanical properties of tungsten borides from first principles calculations

(2010) Erjun Zhao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Crystal structure prediction via particle-swarm optimization

(2010) Yanchao Wang et al.   PHYSICAL REVIEW B

Soft Bond-Deformation Paths in Superhardγ-Boron

(2010) Wei Zhou et al.   PHYSICAL REVIEW LETTERS

Boron: a hunt for superhard polymorphs

(2009) A. R. Oganov et al.   Journal of Superhard Materials

Ionic high-pressure form of elemental boron

(2009) Artem R. Oganov et al.   NATURE

Possible pitfalls in theoretical determination of ground-state crystal structures: The case of platinum nitride

(2009) Xiuwen Zhang et al.   PHYSICAL REVIEW B

First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al–TM (TM=Ti, Zr and Hf) systems: A comparison of cluster expansion and supercell methods

(2008) G. Ghosh et al.   ACTA MATERIALIA

Transition Metal Borides: Superhard versus Ultra-incompressible

(2008) Qinfen Gu et al.   ADVANCED MATERIALS

Is Rhenium Diboride a Superhard Material?

(2008) Jiaqian Qin et al.   ADVANCED MATERIALS

Is Osmium Diboride An Ultra-Hard Material?

(2008) Jun Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

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