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Ab initio molecular dynamics of atomic-scale surface reactions: insights into metal organic chemical vapor deposition of AlN on graphene

Physical chemistry chemical physics : PCCP, 2018, Vol.2 (26), p.17751-17761

2018

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Atomic-scale diffusion rates during growth of thin metal films on weakly-interacting substrates

Scientific reports, 2019-04, Vol.9 (1), p.6640-6640, Article 6640

2019

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Supertoughening in B1 transition metal nitride alloys by increased valence electron concentration

Acta materialia, 2011-03, Vol.59 (5), p.2121-2134

2011

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Semi-Empirical Force-Field Model for the Ti1−xAlxN (0 ≤ x ≤ 1) System

Materials, 2019-01, Vol.12 (2), p.215

2019

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Superioniclike Diffusion in an Elemental Crystal: bcc Titanium

Physical review letters, 2019-09, Vol.123 (10), p.105501, Article 105501

2019

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Effects of atomic ordering on the elastic properties of TiN- and VN-based ternary alloys

Thin solid films, 2014-11, Vol.571 (Part 1), p.145-153

2014

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Effects of phase stability, lattice ordering, and electron density on plastic deformation in cubic TiWN pseudobinary transition-metal nitride alloys

Acta materialia, 2016-01, Vol.103, p.823-835

2016

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Toughness enhancement in TiAlN-based quarternary alloys

Thin solid films, 2012-03, Vol.520 (11), p.4080-4088

2012

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

Surface science, 2014-09, Vol.627, p.34-41

2014

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Semi-Empirical Force-Field Model for the Ti 1-x Al x N (0 ≤ x ≤ 1) System

Materials, 2019-01, Vol.12 (2)

2019

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Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation in B1 TiN studied by ab initio and classical molecular dynamics with optimized potentials

Physical review. B, Condensed matter and materials physics, 2015-02, Vol.91 (5), p.054301

2015

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Growth, nanostructure, and optical properties of epitaxial VNx/MgO(001) (0.80 ≤ x ≤ 1.00) layers deposited by reactive magnetron sputtering

Journal of materials chemistry. C, Materials for optical and electronic devices, 2016-01, Vol.4 (34), p.7924-7938

2016

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

Thin solid films, 2014-05, Vol.558, p.37-46

2014

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Vacancy-induced toughening in hard single-crystal V0.5Mo0.5Nx/MgO(001) thin films

Acta materialia, 2014-09, Vol.77, p.394-400

2014

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Dynamic and structural stability of cubic vanadium nitride

Physical review. B, Condensed matter and materials physics, 2015-02, Vol.91 (5), p.054101, Article 054101

2015

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

Surface science, 2014-06, Vol.624, p.25-31

2014

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Predicting elastic properties of hard-coating alloys using ab-initio and machine learning methods

npj computational materials, 2022-01, Vol.8 (1), p.1-10, Article 17

2022

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Ab Initio Molecular Dynamics Simulations of Nitrogen/VN(001) Surface Reactions: Vacancy-Catalyzed N2 Dissociative Chemisorption, N Adatom Migration, and N2 Desorption

Journal of physical chemistry. C, 2016-06, Vol.120 (23), p.12503-12516

2016

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Inherent toughness and fracture mechanisms of refractory transition-metal nitrides via density-functional molecular dynamics

Acta materialia, 2018-06, Vol.151, p.11-20

Sangiovanni, D.G.

2018

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The dynamics of TiNx (x=1–3) admolecule interlayer and intralayer transport on TiN/TiN(001) islands

Thin solid films, 2015-08, Vol.589, p.133-144

2015

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Effects of incident N atom kinetic energy on TiN/TiN(001) film growth dynamics: A molecular dynamics investigation

Journal of applied physics, 2017-01, Vol.121 (2)

2017

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Mass transport properties of quasiharmonic vs. anharmonic transition-metal nitrides

Thin solid films, 2019-10, Vol.688, p.137297, Article 137297

Sangiovanni, D.G.

2019

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Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN

Physical review. B, 2017-09, Vol.96 (10)

2017

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A review of the intrinsic ductility and toughness of hard transition-metal nitride alloy thin films

Thin solid films, 2019-10, Vol.688, p.137479, Article 137479

2019

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Toughness enhancement in hard ceramic thin films by alloy design

APL materials, 2013-10, Vol.1 (4), p.042104-042104

2013

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Ab initio molecular dynamics of atomic-scale surface reactions: insights into metal organic chemical vapor deposition of AlN on graphene

Atomic-scale diffusion rates during growth of thin metal films on weakly-interacting substrates

Supertoughening in B1 transition metal nitride alloys by increased valence electron concentration

Semi-Empirical Force-Field Model for the Ti1−xAlxN (0 ≤ x ≤ 1) System

Superioniclike Diffusion in an Elemental Crystal: bcc Titanium

Effects of atomic ordering on the elastic properties of TiN- and VN-based ternary alloys

Effects of phase stability, lattice ordering, and electron density on plastic deformation in cubic TiWN pseudobinary transition-metal nitride alloys

Toughness enhancement in TiAlN-based quarternary alloys

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

Semi-Empirical Force-Field Model for the Ti 1-x Al x N (0 ≤ x ≤ 1) System

Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation in B1 TiN studied by ab initio and classical molecular dynamics with optimized potentials

Growth, nanostructure, and optical properties of epitaxial VNx/MgO(001) (0.80 ≤ x ≤ 1.00) layers deposited by reactive magnetron sputtering

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

Vacancy-induced toughening in hard single-crystal V0.5Mo0.5Nx/MgO(001) thin films

Dynamic and structural stability of cubic vanadium nitride

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

Predicting elastic properties of hard-coating alloys using ab-initio and machine learning methods

Ab Initio Molecular Dynamics Simulations of Nitrogen/VN(001) Surface Reactions: Vacancy-Catalyzed N2 Dissociative Chemisorption, N Adatom Migration, and N2 Desorption

Inherent toughness and fracture mechanisms of refractory transition-metal nitrides via density-functional molecular dynamics

The dynamics of TiNx (x=1–3) admolecule interlayer and intralayer transport on TiN/TiN(001) islands

Effects of incident N atom kinetic energy on TiN/TiN(001) film growth dynamics: A molecular dynamics investigation

Mass transport properties of quasiharmonic vs. anharmonic transition-metal nitrides

Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN

A review of the intrinsic ductility and toughness of hard transition-metal nitride alloy thin films

Toughness enhancement in hard ceramic thin films by alloy design

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