Modeling: The Role Of Atomistic Simulations

2008 ◽  
pp. 57-85
Author(s):  
Rachel S. Aga ◽  
James R. Morris
Keyword(s):  
Atomistic Simulations

Solution behaviour of poly(N-isopropylacrylamide) stereoisomers in water: a molecular dynamics simulation study

2017 ◽  
Vol 19 (19) ◽  
pp. 11892-11903 ◽  
Author(s):  
G. Paradossi ◽  
E. Chiessi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Atomistic Simulations ◽  
Solution Behaviour

Atomistic simulations disclose the key role of the cooperative hydration in the tacticity-dependent hydrophobicity of poly(N-isopropylacrylamide).

Role of lattice discreteness on brittle fracture: Atomistic simulations versus analytical models

2006 ◽  
Vol 73 (10) ◽  
Author(s):  
Mariella Ippolito ◽  
Alessandro Mattoni ◽  
Luciano Colombo ◽  
Nicola Pugno
Keyword(s):  
Brittle Fracture ◽  
Analytical Models ◽  
Atomistic Simulations

Nanoindentation of monolayer Ti C T MXenes via atomistic simulations: The role of composition and defects on strength

2019 ◽  
Vol 157 ◽  
pp. 168-174 ◽  
Author(s):  
Gabriel Plummer ◽  
Babak Anasori ◽  
Yury Gogotsi ◽  
Garritt J. Tucker
Keyword(s):  
Atomistic Simulations

Analysis of Oxygen Vacancy Trapping at [001] Symmetric Tilt Grain Boundaries in Barium Titanate by Atomistic Simulations

2010 ◽  
Vol 445 ◽  
pp. 39-42 ◽  
Author(s):  
Takashi Oyama ◽  
Nobuyuki Wada ◽  
Hiroshi Takagi
Keyword(s):  
Barium Titanate ◽  
Grain Boundaries ◽  
Atomistic Simulation ◽  
Oxygen Vacancies ◽  
Atomistic Simulations ◽  
Multilayer Ceramic Capacitors ◽  
Simulation Techniques ◽  
Electrical Degradation ◽  
Symmetric Tilt

The role of grain boundaries (GBs) in the diffusion of oxygen vacancies (VO••s) in barium titanate (BaTiO3) and its mechanism were investigated using atomistic simulation techniques. It was found that GBs trapped VO••s at specific sites in the course of the diffusion, and the excess energy reflecting structural distortion of the GB was closely related to the availability of the trapping. GBs therefore act as a resistance of the diffusion of VO••s, suggesting that electrical degradation of multilayer ceramic capacitors (MLCCs), which is derived from vacancy diffusion, enables to be additionally improved by controlling GB structures in BaTiO3-based dielectrics.

scholarly journals Piezoresistivity of InAsP Nanowires: Role of Crystal Phases and Phosphorus Atoms in Strain-Induced Channel Conductances

Molecules ◽  
2019 ◽  
Vol 24 (18) ◽  
pp. 3249 ◽  
Author(s):  
In Kim ◽  
Han Seul Kim ◽  
Hoon Ryu
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Experimental Studies ◽  
Atomistic Simulations ◽  
Wurtzite Phase ◽  
Strong Electron ◽  
Functional Theory ◽  
Crystal Phases

Strong piezoresistivity of InAsP nanowires is rationalized with atomistic simulations coupled to Density Functional Theory. With a focal interest in the case of the As(75%)-P(25%) alloy, the role of crystal phases and phosphorus atoms in strain-driven carrier conductance is discussed with a direct comparison to nanowires of a single crystal phase and a binary (InAs) alloy. Our analysis of electronic structures presents solid evidences that the strong electron conductance and its sensitivity to external tensile stress are due to the phosphorous atoms in a Wurtzite phase, and the effect of a Zincblende phase is not remarkable. With several solid connections to recent experimental studies, this work can serve as a sound framework for understanding of the unique piezoresistive characteristics of InAsP nanowires.

Atomistic Study of the Thermal Stress due to Twin Boundaries

2015 ◽  
Vol 82 (2) ◽  
Author(s):  
Dengke Chen ◽  
Yashashree Kulkarni
Keyword(s):  
Thermal Expansion ◽  
Critical Role ◽  
Atomistic Simulations ◽  
Compelling Evidence ◽  
Range Effect ◽  
Twin Boundaries ◽  
Induced Stress ◽  
Atomistic Study ◽  
Strength And Ductility

There is compelling evidence for the critical role of twin boundaries in imparting the extraordinary combination of strength and ductility to nanotwinned metals. This paper presents a study of the thermal expansion of coherent twin boundaries (CTBs) at finite temperature by way of atomistic simulations. The simulations reveal that for all twin boundary spacings d, the thermal expansion induced stress varies as 1/d. This surprisingly long-range effect is attributed to the inhomogeneity in the thermal expansion coefficient due to the interfacial regions.

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