Related references
Note: Only part of the references are listed.High-throughput first-principles search for ceramic superlattices with improved ductility and fracture resistance
Nikola Koutna et al.
ACTA MATERIALIA (2021)
Enhanced Hardness in Transition-Metal Monocarbides via Optimal Occupancy of Bonding Orbitals
Yongcheng Liang et al.
ACS APPLIED MATERIALS & INTERFACES (2021)
Stability, and electronic and optical properties of ternary nitride phases of MgSnN2: A first-principles study
B. B. Dumre et al.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2021)
Bond-length distributions for ions bonded to oxygen: results for the transition metals and quantification of the factors underlying bond-length variation in inorganic solids
Olivier Charles Gagne et al.
IUCRJ (2020)
Topologically nontrivial phases in superconducting transition metal carbides
Richard Zhan et al.
JOURNAL OF APPLIED PHYSICS (2019)
Improved optoelectronic properties in CdSexTe1-x through controlled composition and short-range order
B. B. Dumre et al.
SOLAR ENERGY (2019)
Unconventional superconductivity in 3d rocksalt transition metal carbides
N. J. Szymanski et al.
JOURNAL OF MATERIALS CHEMISTRY C (2019)
Valence electron concentration as an indicator for mechanical properties in rocksalt structure nitrides, carbides and carbonitrides
Karthik Balasubramanian et al.
ACTA MATERIALIA (2018)
Electronic and optical properties of vanadium oxides from first principles
N. J. Szymanski et al.
COMPUTATIONAL MATERIALS SCIENCE (2018)
Matminer: An open source toolkit for materials data mining
Logan Ward et al.
COMPUTATIONAL MATERIALS SCIENCE (2018)
First-principles study of mechanical and magnetic properties of transition metal (M) nitrides in the cubic M4N structure
V. Adhikari et al.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2018)
Bulk and surface properties of metal carbides: implications for catalysis
Matthew G. Quesne et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Universal link of magnetic exchange and structural behavior under pressure in chromium spinels
Ilias Efthimiopoulos et al.
PHYSICAL REVIEW B (2018)
First-principles phase diagram calculations for the rocksalt-structure quasibinary systems TiN-ZrN, TiN-HfN and ZrN-HfN
Z. T. Y. Liu et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2017)
2D metal carbides and nitrides (MXenes) for energy storage
Babak Anasori et al.
NATURE REVIEWS MATERIALS (2017)
Synthesis of metastable chromium carbide nanomaterials and their electrocatalytic activity for the hydrogen evolution reaction
Samantha M. Schmuecker et al.
DALTON TRANSACTIONS (2017)
LOBSTER: A Tool to Extract Chemical Bonding from Plane-Wave Based DFT
Stefan Maintz et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2016)
Indirect phase transition of TiC, ZrC, and HfC crystal structures
Eric K. K. Abavare et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2016)
Growth and mechanical properties of epitaxial NbN(001) films on MgO(001)
K. Zhang et al.
SURFACE & COATINGS TECHNOLOGY (2016)
Cubic β-WNx layers: Growth and properties vs N-to-W ratio
B. D. Ozsdolay et al.
SURFACE & COATINGS TECHNOLOGY (2016)
Transition Metal Carbides and Nitrides in Energy Storage and Conversion
Yu Zhong et al.
ADVANCED SCIENCE (2016)
Pressure-induced phase transitions in the CdCr2Se4 spinel
I. Efthimiopoulos et al.
PHYSICAL REVIEW B (2016)
First principles phonon calculations in materials science
Atsushi Togo et al.
SCRIPTA MATERIALIA (2015)
Mechanical properties and electronic structure of anti-ReO3 structured cubic nitrides, M3N, of d block transition metals M: An ab initio study
Xiuquan Zhou et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2014)
Structural, mechanical and electronic properties of 3d transition metal nitrides in cubic zincblende, rocksalt and cesium chloride structures: a first-principles investigation
Z. T. Y. Liu et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2014)
Necessary and sufficient elastic stability conditions in various crystal systems
Felix Mouhat et al.
PHYSICAL REVIEW B (2014)
Jahn-Teller distortions in transition metal compounds, and their importance in functional molecular and inorganic materials
Malcolm A. Halcrow
CHEMICAL SOCIETY REVIEWS (2013)
Understanding the mechanical properties of vanadium carbides: Nano-indentation measurement and first-principles calculations
Lailei Wu et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2013)
Analytic Projection From Plane-Wave and PAW Wavefunctions and Application to Chemical-Bonding Analysis in Solids
Stefan Maintz et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
First-principles structural, electronic and vibrational properties of zinc-blende zirconium carbide
Nikita R. Rathod et al.
SOLID STATE COMMUNICATIONS (2013)
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Anubhav Jain et al.
APL MATERIALS (2013)
Structural Study of Transition Metal Carbides
P. Bhardwaj
ACTA PHYSICA POLONICA A (2012)
Effect of SPS process sintering on the microstructure and mechanical properties of nanocrystalline TiC for tools application
A. Teber et al.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS (2012)
Microscopic theory of hardness and design of novel superhard crystals
Yongjun Tian et al.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS (2012)
Electrons, phonons and superconductivity in rocksalt and tungsten-carbide phases of CrC
H. M. Tutuncu et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2012)
Comparison of the mechanical performance of cutting tools coated by either a TiCxN1 - x, single-layer or a TiC/TiC0.5N0.5/TiN multilayer using the hollow cathode discharge ion plating method
Manabu Yasuoka et al.
SURFACE & COATINGS TECHNOLOGY (2012)
Structural and electronic properties of cobalt carbide Co2C and its surface stability: Density functional theory study
Yong-Hui Zhao et al.
SURFACE SCIENCE (2012)
First-principle calculations of the bulk properties of 4d transition metal carbides and nitrides in the rocksalt, zincblende and wurtzite structures
K. K. Korir et al.
DIAMOND AND RELATED MATERIALS (2011)
Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets
Volker L. Deringer et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Structural, high pressure and elastic properties of transition metal monocarbides: A FP-LAPW study
Pooja Soni et al.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2011)
Electronic structure and elastic properties of scandium carbide and yttrium carbide: A first principles study
Jameson Maibam et al.
PHYSICA B-CONDENSED MATTER (2011)
Structural, elastic and electronic properties of transition metal carbides TMC (TM = Ti, Zr, Hf and Ta) from first-principles calculations
Hui Li et al.
SOLID STATE COMMUNICATIONS (2011)
Trends in bulk electron-structural features of rocksalt early transition-metal carbides
Aleksandra Vojvodic et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2010)
Formation of scandium carbides and scandium oxycarbide from the elements at high-(P, T) conditions
Erick A. Juarez-Arellano et al.
JOURNAL OF SOLID STATE CHEMISTRY (2010)
First-principles calculations of mechanical properties of TiC and TiN
Y. Yang et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2009)
Ab initio calculations of elastic constants and thermodynamic properties of NiAl under high pressures
Hongzhi Fu et al.
COMPUTATIONAL MATERIALS SCIENCE (2008)
Super hard cubic phases of period VI transition metal nitrides: First principles investigation
S. K. R. Patil et al.
THIN SOLID FILMS (2008)
Improved grid-based algorithm for Bader charge allocation
Edward Sanville et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
A fast and robust algorithm for Bader decomposition of charge density
Graeme Henkelman et al.
COMPUTATIONAL MATERIALS SCIENCE (2006)
Ab initio calculations for properties of MAX phases Ti2TlC, Zr2TlC, and Hf2TlC
JA Warner et al.
APPLIED PHYSICS LETTERS (2006)
Origin of bulklike structure and bond length disorder of Pt37 and Pt6Ru31 clusters on carbon:: Comparison of theory and experiment
LL Wang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Reverse water gas shift reaction over molybdenum carbide
M Nagai et al.
JOURNAL OF CHEMICAL ENGINEERING OF JAPAN (2005)
A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides -: art. no. 174709
F Viñes et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Surface chemistry of transition metal carbides
HH Hwu et al.
CHEMICAL REVIEWS (2005)
Dislocation-driven surface dynamics on solids
S Kodambaka et al.
NATURE (2004)
Absolute orientation-dependent anisotropic TiN(111) island step energies and stiffnesses from shape fluctuation analyses
S Kodambaka et al.
PHYSICAL REVIEW B (2003)
Size-dependent detachment-limited decay kinetics of two-dimensional TiN islands on TiN(111)
S Kodambaka et al.
PHYSICAL REVIEW LETTERS (2002)
A theoretical study on the chemical bonding of 3d-transition-metal carbides
YF Zhang et al.
SOLID STATE COMMUNICATIONS (2002)
Hard and superhard nanocomposite coatings
J Musil
SURFACE & COATINGS TECHNOLOGY (2000)