Journal ArticleDOI
Elastic, thermochemical and thermophysical properties of rock salt-type transition metal carbides and nitrides: A first principles study
G. Sai Gautam,K.C. Hari Kumar +1 more
TLDR
In this paper, the elastic, thermophysical and thermochemical properties of the rock salt-type transition metal carbides and nitrides are investigated and compared with corresponding experimental data and a good agreement is seen.About:
This article is published in Journal of Alloys and Compounds.The article was published on 2014-02-25. It has received 49 citations till now. The article focuses on the topics: Bulk modulus & Debye model.read more
Citations
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Ultra-High Temperature Materials III: Refractory Carbides II (Ti and V Carbides)
TL;DR: In this article, the authors provide a thorough treatment of ultra-high temperature materials with melting (sublimation or decomposition) points around or over 2500 °C, including binary, ternary and multi-component systems.
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Ultra-High Temperature Materials II: Refractory Carbides I (Ta, Hf, NB and Zr Carbides)
TL;DR: In this paper, a thorough treatment of ultra-high temperature materials with melting points around or over 2500 °C is presented, which can be applied in various engineering devices and environmental conditions in the wide range from cryogenic to ultra high temperatures, on the basis of the latest updates in the field of physics, chemistry, nanotechnology, materials science and engineering.
Journal ArticleDOI
Molecular dynamics simulation of TiN (001) thin films under indentation
TL;DR: In this article, the second nearest-neighbor modified embedded atom method (2NN MEAM) potential was optimized for a Ti-N system based on single-element potential of Ti and N. The potential parameters were determined by fitting cohesive energy, lattice parameters, and elastic constants of TiN with a NaCl-type structure.
Journal ArticleDOI
Self-assembly of Carbon Vacancies in Sub-stoichiometric ZrC(1-x).
TL;DR: The present results clarify why ZrC1−x bears a huge amount of VCs, tends towards VC ordering, and retains stability up to a stoichiometry of x = 0.5.
References
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Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
First-principles simulation: ideas, illustrations and the CASTEP code
Matthew D. Segall,Philip J. D. Lindan,Matt Probert,Chris J. Pickard,P. J. Hasnip,Stewart J. Clark,Mike C. Payne +6 more
TL;DR: The basics of the suject are looked at, a brief review of the theory is given, examining the strengths and weaknesses of its implementation, and some of the ways simulators approach problems are illustrated through a small case study.
Journal ArticleDOI
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
John P. Perdew,Adrienn Ruzsinszky,Gábor I. Csonka,Oleg A. Vydrov,Gustavo E. Scuseria,Lucian A. Constantin,Xiaolan Zhou,Kieron Burke +7 more
TL;DR: A revised Perdew-Burke-Ernzerhof generalized gradient approximation is introduced that improves equilibrium properties of densely packed solids and their surfaces.
Related Papers (5)
Generalized Gradient Approximation Made Simple
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more