Search

Search Results

1. Data Assimilation for Microstructure Evolution in Kinetic Monte Carlo

   Modeling grain growthGrain growth has been a subject of interest in computational material science, as it occurs in thermal-based processing methods...

   Anh Tran, Yan Wang, Theron Rodgers in TMS 2023 152nd Annual Meeting & Exhibition Supplemental Proceedings

   Conference paper 2023
   

2. Monte Carlo Computer Simulation Method for Solving the Problem of Particle Passage Through Matter

   Abstract

   The Monte Carlo method is compared with deterministic methods based on solving the transport equation and the molecular dynamics method. The...

   N. V. Novikov in Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques

   Article 16 June 2023

3. An Investigation by Monte Carlo Simulation of the Sputtering Process in Plasma

   Abstract

   Thin film technology is still develo** and needs many improvements to comply with industrial demands. Several parameters contribute to the...

   Bouazza Abdelkader in Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques

   Article 18 October 2023
   

4. Calculation Methods: Monte Carlo Simulations and Ab Initio Calculations

   In this chapter, I have given the description of Monte Carlo simulations and Ising model. The Metropolis algorithm has been detailed. The Ab-initio...

   Rachid Masrour in Magnetoelectronic, Optical, and Thermoelectric Properties of Perovskite Materials

   Chapter 2024
   

5. Quantum Monte Carlo Techniques and Defects in Semiconductors

   The continuum variational and diffusion quantum Monte Carlo (VMC and DMC) techniques are stochastic methods for obtaining expectation values of...

   R. J. Needs in Theory of Defects in Semiconductors

   Chapter
   

6. Active learning graph neural networks for partial charge prediction of metal-organic frameworks via dropout Monte Carlo

   Metal-organic frameworks (MOF) are an attractive class of porous materials due to their immense design space, allowing for application-tailored...

   Stephan Thaler, Felix Mayr, ... Julija Zavadlav in npj Computational Materials

   Article Open access 03 May 2024
   

7. Kinetic Monte Carlo modeling of homogeneous precipitation of Y–O and Y–Ti-O Oxides in bulk alpha iron

   Nanostructured Ferritic Alloys (NFAs) are candidate materials for use as cladding inside future nuclear reactors. The high number density of...

   Chris Nellis, Céline Hin in Journal of Materials Science

   Article 16 January 2022
   

8. 3D Monte Carlo simulation: Effects of the scanning strategy on the grain evolution of AISI 304 powder by laser melting deposition

   As a typical additive manufacturing, laser melting deposition (LMD) is particularly sensitive to processing parameter. The microstructure...

   Lingyun Zhou, Guocheng Liu, ... Jianjiang Li in Journal of Materials Research

   Article 06 February 2023
   

9. One-dimensional particle-in-cell/Monte Carlo collision simulation for investigation of amplitude modulation effects in RF capacitive discharges

   We have investigated the effects of amplitude modulation (AM) discharges especially in differences of AM frequency on plasma parameters such as...

   Iori Nagao, Kunihiro Kamataki, ... Masaharu Shiratani in MRS Advances

   Article 01 November 2022
   

10. Biological modeling of gadolinium-based nanoparticles radio-enhancement for kilovoltage photons: a Monte Carlo study

    Background

    Gadolinium-based nanoparticles (GdNPs) are clinically used agents to increase the radiosensitivity of tumor cells. However, studies on the...

    Jianan Wu, **aohan Xu, ... Luhua Wang in Cancer Nanotechnology

    Article Open access 02 May 2023
    

11. The complementary graphene growth and etching revealed by large-scale kinetic Monte Carlo simulation

    To fully understand the kinetics of graphene growth, large-scale atomic simulations of graphene islands evolution up to macro sizes (i.e., graphene...

    **ao Kong, Jianing Zhuang, ... Feng Ding in npj Computational Materials

    Article Open access 26 January 2021
    

12. A hybrid Monte Carlo study of bond-stretching electron–phonon interactions and charge order in BaBiO₃

    The relationship between electron–phonon ( e -ph) interactions and charge-density-wave (CDW) order in the bismuthate family of high-temperature...

    Benjamin Cohen-Stead, Kipton Barros, ... Steven Johnston in npj Computational Materials

    Article Open access 24 March 2023
    

13. Exploring DFT+U parameter space with a Bayesian calibration assisted by Markov chain Monte Carlo sampling

    The density-functional theory is widely used to predict the physical properties of materials. However, it usually fails for strongly correlated...

    Pedram Tavadze, Reese Boucher, ... Aldo H. Romero in npj Computational Materials

    Article Open access 11 November 2021
    

14. The Effect of Do** with Al on the Stability of D0₃ and L1₂ Phases in Fe_73.44(Ga,Al)_26.56 Alloys: Ab Initio Calculation and Monte Carlo Modeling

    Abstract

    The effect of do** with Al on the stability of D 0 ₃ and L 1 ₂ phases was studied in the magnetostriction Fe–Ga and Fe–Ga–Al alloys with a...

    M. V. Matyunina, M. A. Zagrebin, ... V. D. Buchelnikov in Physics of Metals and Metallography

    Article 01 January 2023
    

15. Ensemble Monte Carlo Electron Transport Simulation for GaN n+–n–n+ Diode

    Ensemble Monte Carlo simulator is used for solution of Boltzmann transport equation coupling with Poisson equation. We study the electron transport...

    Baghdadi Berrabah, Choukria Sayah, ... Benyounes Bouazza in Transactions on Electrical and Electronic Materials

    Article 02 September 2020
    

16. Modeling nanoparticle agglomeration in the centrifugal method to evaluate heat-resistant functionally graded materials

    Functionally graded materials (FGMs) can be fabricated using the centrifugal method, and the nanoparticle distribution in the matrix affects the FGM...

    Kyoko Kameya, Tsutomu Sekine, Yuki Kameya in Journal of Nanoparticle Research

    Article 17 February 2023
    

17. Dependence of Growth Parameters of Atomic Chains on Changes in the Substrate Temperature

    Abstract

    The growth and evolution of one-dimensional nanostructures on metal stepped surfaces were studied using the kinetic Monte Carlo method. The...

    A. G. Syromyatnikov, S. A. Kudryashov, ... A. M. Saletsky in Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques

    Article 01 February 2024
    

18. Atomistic kinetic Monte Carlo—Embedded atom method simulation on growth and morphology of Cu–Zn–Sn precursor of Cu₂ZnSnS₄ solar cells

    An atomistic kinetic Monte Carlo coupled with the embedded-atom method is used to simulate film growth and morphology evolution of a Cu–Zn–Sn...

    Zunhong Wu, Kai Tan, ... Yixin Lin in Journal of Materials Research

    Article 01 February 2020
    

19. Density Functional Theory Calculations for Materials with Complex Structures

    Quantum-mechanics-based first-principles density functional theory (DFT) calculations are promising for elucidating the relationship between...

    Ayako Nakata, Yoshitada Morikawa in Hyperordered Structures in Materials

    Chapter 2024
    

20. Finite-temperature screw dislocation core structures and dynamics in α-titanium

    A multiscale approach based on molecular dynamics (MD) and kinetic Monte Carlo (kMC) methods is developed to simulate the dynamics of an 〈 a 〉 screw...

    Anwen Liu, Tongqi Wen, ... David J. Srolovitz in npj Computational Materials

    Article Open access 21 December 2023