Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation inB1TiN studied byab initioand classical molecular dynamics with optimized potentials

Vacancy-induced toughening in hard single-crystal V 0.5 Mo 0.5 N x /MgO(0 0 1) thin films

(2014) H. Kindlund et al.   ACTA MATERIALIA

First-principles calculations for point defects in solids

(2014) Christoph Freysoldt et al.   REVIEWS OF MODERN PHYSICS

Ab initio and classical molecular dynamics simulations of N2 desorption from TiN(001) surfaces

(2014) D.G. Sangiovanni et al.   SURFACE SCIENCE

Ti adatom diffusion on TiN(001): Ab initio and classical molecular dynamics simulations

(2014) D.G. Sangiovanni et al.   SURFACE SCIENCE

Effect of Al substitution on Ti, Al, and N adatom dynamics on TiN(001), (011), and (111) surfaces

(2014) C. Tholander et al.   SURFACE SCIENCE

Ti and N adatom descent pathways to the terrace from atop two-dimensional TiN/TiN(001) islands

(2014) D. Edström et al.   THIN SOLID FILMS

Adsorption and pathways of single atomistic processes on TiN (111) surfaces: A first principle study

(2013) Yuan Ren et al.   COMPUTATIONAL MATERIALS SCIENCE

Toughness enhancement in hard ceramic thin films by alloy design

(2013) H. Kindlund et al.   APL Materials

Configurational disorder effects on adatom mobilities on Ti1−xAlxN(001) surfaces from first principles

(2012) B. Alling et al.   PHYSICAL REVIEW B

Dynamics of Ti, N, and TiNx(x=1–3) admolecule transport on TiN(001) surfaces

(2012) D. G. Sangiovanni et al.   PHYSICAL REVIEW B

Ab initioelastic tensor of cubic Ti0.5Al0.5N alloys: Dependence of elastic constants on size and shape of the supercell model and their convergence

(2012) Ferenc Tasnádi et al.   PHYSICAL REVIEW B

Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys

(2012) B. Jelinek et al.   PHYSICAL REVIEW B

Nanolayer (Ti,Cr)N coatings for hard particle erosion resistance

(2011) Douglas E. Wolfe et al.   SURFACE & COATINGS TECHNOLOGY

Structure and mechanical properties of TiAlN–WNx thin films

(2011) Thomas Reeswinkel et al.   SURFACE & COATINGS TECHNOLOGY

Reactive magnetron cosputtering of hard and conductive ternary nitride thin films: Ti–Zr–N and Ti–Ta–N

(2010) G. Abadias et al.   JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A

Electronic mechanism for toughness enhancement inTixM1−xN(M=Moand W)

(2010) D. G. Sangiovanni et al.   PHYSICAL REVIEW B

Modified embedded-atom method interatomic potentials for the Fe–Ti–C and Fe–Ti–N ternary systems

(2009) Hyun-Kyu Kim et al.   ACTA MATERIALIA

PHON: A program to calculate phonons using the small displacement method

(2009) Dario Alfè   COMPUTER PHYSICS COMMUNICATIONS

Quantifying the anomalous self-diffusion in molybdenum with first-principles simulations

(2009) T. R. Mattsson et al.   PHYSICAL REVIEW B

Atomistic modeling of the Cu–Zr–Ag bulk metallic glass system

(2009) K.-H. Kang et al.   SCRIPTA MATERIALIA

Modified embedded-atom method interatomic potentials for the Ti–C and Ti–N binary systems

(2008) Young-Min Kim et al.   ACTA MATERIALIA

Conducting transition metal nitride thin films with tailored cell sizes: The case of δ-TixTa1−xN

(2008) L. E. Koutsokeras et al.   APPLIED PHYSICS LETTERS

Investigation of substrate bias effects on the reactively sputtered ZrN diffusion barrier films

(2008) Jian-Long Ruan et al.   CERAMICS INTERNATIONAL

Ab-initiosimulations of materials using VASP: Density-functional theory and beyond

(2008) Jürgen Hafner   JOURNAL OF COMPUTATIONAL CHEMISTRY

Hybrid functionals applied to extended systems

(2008) M Marsman et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Configurational thermodynamics of alloys from first principles: effective cluster interactions

(2008) A V Ruban et al.   REPORTS ON PROGRESS IN PHYSICS

Investigation of wear behavior and chip formation for cutting tools with nano-multilayered TiAlCrN/NbN PVD coating

(2007) L. Ning et al.   INTERNATIONAL JOURNAL OF MACHINE TOOLS & MANUFACTURE

Structural and mechanical stability upon annealing of arc-deposited Ti–Zr–N coatings

(2007) V.V. Uglov et al.   SURFACE & COATINGS TECHNOLOGY

Corrosion resistance of CrAlN and TiAlN coatings deposited by lateral rotating cathode arc

(2007) Xing-zhao Ding et al.   THIN SOLID FILMS