Electronic mechanism of hardness enhancement in transition-metal carbonitrides
Transition-metal carbides and nitrides are hard materials widely used for cutting tools and
wear-resistant coatings. Their hardness is not yet understood at a fundamental level. A clue …
wear-resistant coatings. Their hardness is not yet understood at a fundamental level. A clue …
Valence electron concentration as an indicator for mechanical properties in rocksalt structure nitrides, carbides and carbonitrides
K Balasubramanian, SV Khare, D Gall - Acta Materialia, 2018 - Elsevier
First-principles calculations are employed to determine the mechanical properties of rock-
salt structure binary and ternary transition metal nitrides, carbides, and carbonitrides from …
salt structure binary and ternary transition metal nitrides, carbides, and carbonitrides from …
Dependence of elastic stiffness on electronic band structure of nanolaminate (, and ) ceramics
J Wang, Y Zhou - Physical Review B—Condensed Matter and Materials …, 2004 - APS
We investigate the elastic stiffness and electronic band structure of nanolaminate M 2 AlC
(M= Ti, V, Nb, and Cr) ceramics by using the ab initio pseudopotential total energy method …
(M= Ti, V, Nb, and Cr) ceramics by using the ab initio pseudopotential total energy method …
Vacancy hardening and softening in transition metal carbides and nitrides
The effects of vacancies on mechanical properties of the transition metal carbides and
nitrides are studied using the ab initio pseudopotential approach. Calculated shear elastic …
nitrides are studied using the ab initio pseudopotential approach. Calculated shear elastic …
Energetics of point defects in rocksalt structure transition metal nitrides: Thermodynamic reasons for deviations from stoichiometry
K Balasubramanian, SV Khare, D Gall - Acta Materialia, 2018 - Elsevier
First principle calculations of point defect formation energies in group 3–6 transition metal
(Me) nitrides MeN x are employed to explain the thermodynamic reasons for the large …
(Me) nitrides MeN x are employed to explain the thermodynamic reasons for the large …
Bonding and classification of nanolayered ternary carbides
We have investigated the elastic properties of nanolayered M 2 AC, with M= Ti, Zr, Hf, V, Nb,
Ta, Cr, Mo, W and A= Al, Ga, Ge, Sn, by ab initio calculations. We suggest that M 2 AC can …
Ta, Cr, Mo, W and A= Al, Ga, Ge, Sn, by ab initio calculations. We suggest that M 2 AC can …
Core electron count as a versatile and accurate new descriptor for sorting mechanical properties of diverse transition metal compounds
Transition‐metal light‐element compounds show superb mechanical, chemical, and thermal
properties, and accurate descriptors are important to sorting targeted properties among this …
properties, and accurate descriptors are important to sorting targeted properties among this …
Mixing and decomposition thermodynamics of from first-principles calculations
We describe an efficient first-principles method that can be used to calculate mixing
enthalpies of transition metal nitrides with B 1 structure and substitutional disorder at the …
enthalpies of transition metal nitrides with B 1 structure and substitutional disorder at the …
Sorting transition-metal diborides: New descriptor for mechanical properties
An enduring quest in materials research is to reconcile two of the most prominent yet often
conflicting mechanical properties, hardness and toughness. Strong covalent solids like …
conflicting mechanical properties, hardness and toughness. Strong covalent solids like …
Local-distortion-informed exceptional multicomponent transition-metal carbides uncovered by machine learning
J Zhang, L He, Y ** high-performance multicomponent ceramics, which are promising in solving
challenges posed by emerging technologies, shows grand difficulties because of the …
challenges posed by emerging technologies, shows grand difficulties because of the …