Computational materials discovery: the case of the W-B system.

No abstract is available for this paper.

• Publication year

  2014

• Venue

  Acta Crystallographica Section C Structural Chemistry

• Publication date

  2014-02-15

• Fields of study

  Medicine, Materials Science, Chemistry

• Identifiers
  DOI 10.1107/S2053229613027551PMID 24508953
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Decomposition and Terapascal phases of water ice.

  2013cited by this paper
• Global structural optimization of tungsten borides.

  2013influential reference
• Theoretical nonlinear response of complex single crystal under multi-axial tensile loading

  2013cited by this paper
• Radial X-ray diffraction of tungsten tetraboride to 86 GPa under nonhydrostatic compression

  2013influential reference
• The high-throughput highway to computational materials design.

  2013cited by this paper
• Ultrahard nanotwinned cubic boron nitride

  2013cited by this paper
• Ca-VII: a chain ordered host-guest structure of calcium above 210 GPa.

  2013cited by this paper
• Universal ground state hexagonal phases and mechanical properties of stoichiometric transition metal tetraborides: TMB4 (TM = W, Tc, and Re)

  2013influential reference
• A thermodynamic criterion for designing superhard transition-metal borides with ultimate boron content

  2013cited by this paper
• Interstitial-boron solution strengthened WB3+x

  2013influential reference
• Unexpectedly hard and highly stable WB3 with a noncompact structure

  2012cited by this paper
• An unexpected softening from WB3 to WB4

  2012cited by this paper
• AFLOW: An automatic framework for high-throughput materials discovery

  2012cited by this paper
• Pressure-driven evolution of the covalent network in CaB6.

  2012cited by this paper
• Compressibility and strength of nanocrystalline tungsten boride under compression to 60 GPa

  2012cited by this paper
• Exploring the high-pressure behavior of superhard tungsten tetraboride

  2012influential reference
• Indentation strength of ultraincompressible rhenium boride, carbide, and nitride from first-principles calculations

  2012cited by this paper
• Structure, bonding, and possible superhardness of CrB4

  2012cited by this paper
• Unexpectedly low indentation strength of WB3 and MoB3 from first principles

  2012cited by this paper
• Elastic constants of AlB2-type compounds from first-principles calculations

  2012cited by this paper
• Neutron diffraction and observation of superconductivity for tungsten borides, WB and W2B4

  2012cited by this paper
• Origin of the rigidity in tetragonal MB (M = Cr, Mo and W) and softening of defective WB: First-principles investigations

  2012cited by this paper
• Stability and strength of transition-metal tetraborides and triborides.

  2012influential reference
• „Green Building Design“ Skript in englischer Sprache für die Virginia Polytechnic Insitute and State University, Lehrveranstaltung „Sustainability Concepts in Building Design“ in Blacksburg, Virginia / USA

  2012cited by this paper
• Toward inexpensive superhard materials: tungsten tetraboride-based solid solutions.

  2012influential reference
• Tungsten tetraboride, an inexpensive superhard material

  2011influential reference
• Superhard tungsten tetraboride films prepared by pulsed laser deposition method.

  2011cited by this paper
• Modeling hardness of polycrystalline materials and bulk metallic glasses

  2011cited by this paper
• Modern methods of crystal structure prediction

  2011cited by this paper
• Low-compressibility of tungsten tetraboride: a high pressure X-ray diffraction study

  2011influential reference
• Theoretical investigation on the transition-metal borides with Ta3B4-type structure: A class of hard and refractory materials

  2011cited by this paper
• Thermodynamic identification of tungsten borides

  2011cited by this paper
• Hardness of T-carbon: Density functional theory calculations

  2011cited by this paper
• Identification of post-pyrite phase transitions in SiO2 by a genetic algorithm

  2011cited by this paper
• Undulating slip in Laves phase and implications for deformation in brittle materials.

  2011cited by this paper
• Investigation of W2B and β-WB high-temperature phases in coatings produced by a shaped charge explosion

  2010influential reference
• Computational study of 5d transition metal mononitrides and monoborides using density functional method

  2010cited by this paper
• Phase stability and mechanical properties of tungsten borides from first principles calculations.

  2010influential reference
• Aluminium at terapascal pressures.

  2010cited by this paper
• OF THE MONTH : ” Ab initio Random Structure Searching ” Ab initio Random Structure Searching

  2010cited by this paper
• How to predict very large and complex crystal structures

  2010cited by this paper
• New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search.

  2010cited by this paper
• Prediction of glass hardness using temperature-dependent constraint theory.

  2010cited by this paper
• Intrinsic hardness of crystalline solids

  2010cited by this paper
• Nanostructured LaB6 field emitter with lowest apical work function.

  2010cited by this paper
• Ultrahigh-pressure densification of nanocrystalline WB ceramics

  2010influential reference
• Towards the theory of hardness of materials

  2010cited by this paper
• Structural Modifications and Mechanical Properties of Molybdenum Borides from First Principles

  2010cited by this paper
• Possible pitfalls in theoretical determination of ground-state crystal structures: The case of platinum nitride

  2009cited by this paper
• Superhard semiconducting optically transparent high pressure phase of boron.

  2009cited by this paper
• Mechanical and electronic properties of 5d transition metal diborides MB2 (M=Re, W, Os, Ru)

  2009cited by this paper
• Advancements in the Search for Superhard Ultra‐Incompressible Metal Borides

  2009cited by this paper
• Ionic high-pressure form of elemental boron

  2009cited by this paper
• Ultimate metastable solubility of boron in diamond: synthesis of superhard diamondlike BC5.

  2009cited by this paper
• Thermodynamic aspects of materials’ hardness: prediction of novel superhard high-pressure phases

  2008cited by this paper
• Electronegativity identification of novel superhard materials.

  2008cited by this paper
• First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures

  2008cited by this paper
• Algorithm for Generating Derivative Structures

  2008cited by this paper
• On the hardness of a new boron phase, orthorhombic γ-B28

  2008cited by this paper
• Origin of hardness in WB4 and its implications for ReB4, TaB4, MoB4, TcB4, and OsB4

  2008cited by this paper
• Transition Metal Borides: Superhard versus Ultra‐incompressible

  2008influential reference
• Electronic and structural origin of ultraincompressibility of 5d transition-metal diborides MB(2) (M=W, Re, Os).

  2008influential reference
• Elastic properties of mono- and polycrystalline hexagonal AlB2-like diborides of s, p and d metals from first-principles calculations

  2008cited by this paper
• Crystal structure prediction from first principles.

  2008cited by this paper
• Microstructural characterization of as-cast Cr-B alloys

  2008cited by this paper
• Precipitation of W2B5 and β-WB from Ti0.3W0.4Cr0.3B2 solid solutions

  2008cited by this paper
• Identifying the minimum-energy atomic configuration on a lattice : Lamarckian twist on Darwinian evolution

  2008cited by this paper
• 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

  2008cited by this paper
• Processing-structure-property aspects of particulate- and whisker-reinforced titanium matrix composites

  2008cited by this paper
• Processing and properties of titanium–titanium boride (TiBw) matrix composites—a review

  2007cited by this paper
• Colossal shear-strength enhancement of low-density cubic BC2N by nanoindentation.

  2007cited by this paper
• Physical properties of crystals

  2007cited by this paper
• Annealing and Measurement Temperature Dependence of W2B- and W2B5-Based Rectifying Contacts to p-GaN

  2007cited by this paper
• CaCl2-type high-pressure phase of magnesium hydride predicted byab initiophonon calculations

  2007influential reference
• M2B5 or M2B4? A Reinvestigation of the Mo/B and W/B System

  2007influential reference
• 3 – Metals and alloys

  2006cited by this paper
• Hardness of covalent and ionic crystals: first-principle calculations.

  2006cited by this paper
• USPEX - Evolutionary crystal structure prediction

  2006influential reference
• Crystal structure prediction using ab initio evolutionary techniques: principles and applications.

  2006cited by this paper
• A periodic genetic algorithm with real-space representation for crystal structure and polymorph prediction

  2006cited by this paper
• Low-compressibility and hard materials ReB2 and WB2: Prediction from first-principles study

  2006cited by this paper
• Designing Superhard Materials

  2005cited by this paper
• Materials science. Designing superhard materials.

  2005cited by this paper
• The characterization of borided pure tungsten

  2005cited by this paper
• Formation of hard tungsten boride layer by spark plasma sintering boriding

  2005cited by this paper
• What does 'harder than diamond' mean?

  2004cited by this paper
• Ordering and magnetism in Fe-Co: dense sequence of ground-state structures.

  2004cited by this paper
• Ideal tensile strength of B2 transition-metal aluminides

  2004cited by this paper
• Hardness of covalent crystals.

  2003influential reference
• The ideal strength of iron in tension and shear

  2003cited by this paper
• Atomic-Resolution Imaging of Oxygen in Perovskite Ceramics

  2003cited by this paper
• Phonon instabilities and the ideal strength of aluminum.

  2003cited by this paper
• Preparation of WC-WB-W2B composites from B4C-W-WC powders and their mechanical properties

  2002cited by this paper
• Anab initiocalculation of the ideal tensile strength of β-silicon nitride

  2001cited by this paper
• The ideal strength of tungsten

  2001cited by this paper
• Strongly linked current flow in polycrystalline forms of the superconductor MgB2

  2001cited by this paper
• Mechanical instability and ideal shear strength of transition metal carbides and nitrides.

  2001cited by this paper
• A first-principles study of the theoretical strength and bulk modulus of hcp metals

  2001cited by this paper
• Formation of monolayer graphite at the WB2(0001) surface

  2000cited by this paper
• Ideal Shear Strengths of fcc Aluminum and Copper

  1999cited by this paper

• DEVELOPMENT OF HIGH-ENTROPY ALLOY COMPOSITIONS FOR THE PRO- DUCTION OF SUPERHARD COMPOSITES BASED ON CUBIC BORON NITRIDE

  2025cites this paper
• ByteQC: GPU‐Accelerated Quantum Chemistry Package for Large‐Scale Systems

  2025cites this paper
• Investigating the stoichiometry of the ε-phase of boron-11 enriched tungsten boride derived from arc melting for radiation shielding application

  2025cites this paper
• Rapid Discovery of Graphene Nanoflakes with Desired Absorption Spectra Using DFT and Bayesian Optimization with Neural Network Kernel.

  2025cites this paper
• Theoretical investigation on crystal structures and mechanical properties of V2B5 from first-principles

  2025cites this paper
• Shear-activated phase transformations of diborides via machine-learning potential molecular dynamics

  2025cites this paper
• Theoretical investigations on crystal structure stability, mechanical strength, and thermal properties of transition metal borides TMB5 (TM= Mo and W)

  2025cites this paper
• Mixing the transition metals in transition metal diborides

  2025cites this paper
• DFT Study on Phase Stability of CrB, MoB, and WB in α, β Phases, and CrB2, MoB2, and WB2 in hP6 Phase

  2025cites this paper
• Theoretical study of adsorption properties and CO oxidation reaction on surfaces of higher tungsten boride

  2024cites this paper
• The physical properties of Sc2PbC: A first-principles calculations

  2023cites this paper
• Crystal structure and physical properties of Ti2B5 predicted by first principles calculations

  2023cites this paper
• First-principles investigations of the structural, elastic, and thermodynamic properties of the MAX phase borides: Hf2AB (A=S, Se, and Te)

  2023cites this paper
• A combined DFT and NPD approach to determine the structure and composition of the ε-phase of tungsten boride

  2023cites this paper
• Surface stability and H adsorption and diffusion near surfaces of W borides: a first-principles study

  2023influential citation
• Effects of temperature and pressure on the mechanical and thermodynamic properties of high-boride WB4 from first-principles predictions

  2022cites this paper
• Optimisation of W2B-W composites for radiation attenuation and thermal-mechanical performance

  2022cites this paper
• Impact of vacancies on structure, stability and properties of hexagonal transition metal diborides, MB2 (M = Sc, Y, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, Mn, and Fe)

  2022cites this paper
• Synthesis, Phase Evolutions, and Stabilities of Boron-Rich Tungsten Borides at High Pressure.

  2022cites this paper
• Effect of zirconium doping on the mechanical properties of W 1 − x Zr x B 2 on the basis of first‑principles calculations and magnetron sputtered films

  2022cites this paper
• Size-controlled preparations of tungsten and molybdenum borides in calcium or aluminum melt

  2022cites this paper
• Rapid Discovery of Graphene Nanocrystals Using DFT and Bayesian Optimization with Neural Network Kernel

  2022cites this paper
• Microstructure and properties of WB/Al nuclear shielding composites prepared by spark plasma sintering

  2022cites this paper
• A triatomic carbon and derived pentacarbides with superstrong mechanical properties

  2022cites this paper
• Energetics of intrinsic point defects and hydrogen in tungsten borides: a first-principles study

  2022influential citation
• Theoretical prediction of the mechanical and thermodynamic characteristics of Fe2MnGa Heusler compounds with different crystal phases

  2022cites this paper
• Efficient Synthesis of WB5-x-WB2 Powders with Selectivity for WB5-x Content.

  2022cites this paper
• A DFT study to determine the structure and composition of ε-W2B5-x

  2022cites this paper
• Effect of zirconium doping on the mechanical properties of W1-xZrxB2\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$W_

  2022cites this paper
• Thermal and mechanical properties of (W,Zr)B2-z coatings deposited by RF magnetron sputtering method

  2022cites this paper
• Elastic properties, fracture toughness, ideal tensile strength and thermal conductivities of the stable hexagonal WB2, W2B5, WB3 and WB4

  2022influential citation
• Effect of substrate bias voltages on the phase structure, mechanical and wear resistance properties of tungsten boride films

  2022cites this paper
• Theoretical insights to elastic and thermal properties of WB4 tetraborides: A first-principles calculation

  2021cites this paper
• A first-principles study on the phase stability and physical properties of a B-site ordered Nd2CrFeO6 double perovskite.

  2021cites this paper
• Crystal structures and formation mechanisms of boron-rich tungsten borides

  2021cites this paper
• High-temperature oxidation behavior of Co-doped WB2 ceramics in air

  2021cites this paper
• Half‐Metallic CoO2 and Semiconducting NiO2 at High Pressures

  2021cites this paper
• COPEX: co-evolutionary crystal structure prediction algorithm for complex systems

  2021cites this paper
• 3D superhard metallic carbon network with 1D multi-threaded conduction

  2021cites this paper
• Intrinsic hardness of covalent crystals: a unified multiparametric framework

  2021cites this paper
• Phase Transitions in Tungsten Monoborides

  2020cites this paper
• New Zirconium Diboride Polymorphs—First-Principles Calculations

  2020cites this paper
• Influence of overstoichiometric boron and titanium addition on the properties of RF magnetron sputtered tungsten borides

  2020cites this paper
• Effect of tantalum on phase transition and thermal stability of metastable tungsten tetra-boride

  2020cites this paper
• Low‐temperature synthesis of tungsten diboride powders via a simple molten salt route

  2020cites this paper
• Superhard Alloys: A Review of Empirical Modeling and Computational Strategies

  2020cites this paper
• Design of pulsed neon injection in the synthesis of W-B-C films using magnetron sputtering from a surface-sintered single powder cathode

  2020cites this paper
• Theoretical prediction of the physical characteristic of Na3MO4 (M=Np and Pu): The first-principles calculations

  2020cites this paper
• Pressure effect on the mechanical and electronic properties of the tungsten triboride doped with iron: a first-principles study

  2020cites this paper
• Computational Search for New W–Mo–B Compounds

  2020cites this paper
• New ZrB$_2$ polymorphs: First-principles calculations.

  2020cites this paper
• WB5− x: Synthesis, Properties, and Crystal Structure—New Insights into the Long‐Debated Compound

  2020cites this paper
• h-C63: A new hexagonal superhard metallic carbon allotrope

  2019cites this paper
• Understanding the mechanism of hardness enhancement in tantalum-substituted tungsten monoboride solid solutions

  2019cites this paper
• Predictions of phase stabilities, electronic structures and optical properties of potential superhard WB3

  2019cites this paper
• Thin WBx and WyTi1−yBx films deposited by combined magnetron sputtering and pulsed laser deposition technique

  2019cites this paper
• Hardness of Re-, Ru-, Os-based borides and metal substituted aluminum diborides of MgB2 type M0.5Al0.5B2

  2019cites this paper
• QTAIM method for accelerated prediction of band gaps in perovskites

  2019cites this paper
• Mechanical properties, microstructure and grain orientation of hot pressed WB2 ceramics with Co as a sintering additive

  2019cites this paper
• Synthesis and characterization of WB2-WB3-B4C hard composites

  2019cites this paper
• Computational discovery of hard and superhard materials

  2019cites this paper
• First principles calculation on the newly superhard materials of W-B-C ternary system

  2019cites this paper
• Mechanochemical synthesis and annealing of tungsten di‐ and tetra‐boride

  2019cites this paper
• A model of hardness and fracture toughness of solids

  2019cites this paper
• Effects of pressure and temperature on thermodynamic properties of WB3 by first-principles predictions

  2019cites this paper
• Damage analysis of a perfect broadband absorber by a femtosecond laser

  2019cites this paper
• Structure, Stability and Mechanical Properties of Boron-Rich Mo-B Phases: A Computational Study.

  2019cites this paper
• Exploring the intrinsic ductile metastable Fe-C compounds: Complex chemical bonds, anisotropic elasticity and variable thermal expansion

  2018cites this paper
• The effect of low titanium content on the phase composition, structure, and mechanical properties of magnetron sputtered WB2-TiB2 films

  2018cites this paper
• Simple and accurate model of fracture toughness of solids

  2018cites this paper
• Tungsten borides layers deposited by a nanosecond laser pulse

  2018cites this paper
• A first-principles prediction of anisotropic elasticity and thermal properties of potential superhard WB3

  2018cites this paper
• Microscopic investigation of local structural and electronic properties of tungsten tetraboride: a superhard metallic material

  2018cites this paper
• Synthesis and characterization of aluminum diboride products using 27Al, 11B NMR and ab initio studies

  2018cites this paper
• Mechanical strength and origin of the strengthening effect of tantalum in superhard W 0.5 Ta 0.5 B monoboride

  2018cites this paper
• Mechanical properties and thermal stability of tungsten boride films deposited by radio frequency magnetron sputtering

  2018cites this paper
• New Tungsten Borides, Their Stability and Outstanding Mechanical Properties.

  2018cites this paper
• Unexpected stable phases of tungsten borides.

  2018cites this paper
• Structural properties, electronic structures and optical properties of WB2 with different structures: A theoretical investigation

  2018cites this paper
• Atomic-scale observation and analysis of chemical ordering in M3B2 and M5B3 borides

  2018cites this paper
• The structure and hardness of the highest boride of tungsten, a borophene-based compound

  2017cites this paper
• The structure and hardness of the highest boride of tungsten, a borophene-based compound

  2017cites this paper
• Solubility of tungsten in zirconium diboride solid solution

  2017cites this paper
• Sputtering gas pressure and target power dependence on the microstructure and properties of DC-magnetron sputtered AlB2-type WB2 films

  2017cites this paper
• First-Principles Predictions of Phase Transition and Mechanical Properties of Tungsten Diboride under Pressure

  2017cites this paper
• Carbon-rich superhard ruthenium carbides from first-principles

  2017cites this paper
• Formation of metastable tungsten tetraboride by reactive hot-pressing

  2017cites this paper
• 11B NMR Study of WB2

  2017cites this paper
• Title Synthesis and characterization of aluminum diboride products using Al-27 , B11 NMR and ab initio studies Permalink

  2017cites this paper
• Elastic and mechanical softening in boron-doped diamond

  2017cites this paper
• Stability, chemical bonding behavior, elastic properties and lattice thermal conductivity of molybdenum and tungsten borides under hydrostatic pressure

  2016cites this paper
• Structural, mechanical and optical properties of potentially superhard WBx polymorphs from first principles calculations

  2016cites this paper
• Pressure and temperature induced phase transition in WB4: A first principles study

  2016cites this paper
• Unraveling the hardness of a borophene-based compound

  2016cites this paper
• Combined Theoretical and in Situ Scattering Strategies for Optimized Discovery and Recovery of High-Pressure Phases: A Case Study of the GaN-Nb2O5 System.

  2016cites this paper
• Discovery of elusive structures of multifunctional transition-metal borides.

  2016cites this paper
• Submicron-to-nanoscale structure characterization and organization of crystals in dentin bioapatites

  2016cites this paper
• Fabrication and characterization of superhard tungsten boride layers deposited by radio frequency magnetron sputtering

  2016cites this paper
• WB2 to WB3 phase change during reactive spark plasma sintering and pulsed laser ablation/deposition processes

  2015cites this paper
• Stable compositions and structures in the Na-Bi system.

  2015cites this paper