Static atomic displacements in the near-surface region of the Invar alloy Fe-28 at.% Pt
Sign Up to like & getrecommendations! Published in 2018 at "Acta Materialia"
DOI: 10.1016/j.actamat.2018.03.047
Abstract: Abstract Diffuse scattering under grazing incidence of a Fe-27.8 at.% Pt (110) surface was measured at RT and 424 K to explore the impact of the Invar behavior in the near-surface region. The quenched-in short-range order does… read more here.
Keywords: atomic displacements; surface; static atomic; surface region ... See more keywords
First-principle study of the polarization, atomic displacements and electronic structure of angular-deformed barium titanate
Sign Up to like & getrecommendations! Published in 2019 at "Physica B: Condensed Matter"
DOI: 10.1016/j.physb.2018.10.043
Abstract: Abstract The influence of β and γ angular deformation on polarization, Ti O(3) bond distances, atomic displacements, number of states, valence charge distributions and valance charge asymmetry of barium titanate (BaTiO3) has been investigated using… read more here.
Keywords: charge; barium titanate; polarization atomic; polarization ... See more keywords
Quantitative Analysis of Correlated Atomic Displacements via Diffuse Electron Scattering
Sign Up to like & getrecommendations! Published in 2020 at "Microscopy and Microanalysis"
DOI: 10.1017/s1431927620015627
Abstract: Momentum-resolved information on phonons can be inferred from neutron and X-ray scattering experiments by utilizing momentum conservation [1, 2]. In contrast to Bragg diffraction, thermal diffuse scattering intensities are distributed across reciprocal space and can… read more here.
Keywords: microscopy; correlated atomic; electron; quantitative analysis ... See more keywords
Tracing microscopic atomic displacements using polarized Raman spectroscopy: a case study on BaTiO3
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Physics D: Applied Physics"
DOI: 10.1088/1361-6463/ac2c39
Abstract: Here, we demonstrate the power of polarized Raman spectroscopy (PRS) in tracing microscopic atomic displacements in a single crystalline material. Crystalline materials often show extremely small microscopic atomic displacements as a function of temperature, pressure,… read more here.
Keywords: atomic displacements; tracing microscopic; microscopic atomic; spectroscopy ... See more keywords
Minimization of Atomic Displacements as a Guiding Principle of the Martensitic Phase Transformation.
Sign Up to like & getrecommendations! Published in 2020 at "Physical review letters"
DOI: 10.1103/physrevlett.125.125502
Abstract: We present a unifying description for the martensitic transformation of steel that accounts for important experimentally observable features of the transformation, namely, the Neumann bands, the interfacial (habit) plane between the transformed and untransformed phases… read more here.
Keywords: minimization atomic; transformation; orientation relationship; atomic displacements ... See more keywords
Molecular Dynamics Study of the Evolution of Rotational Atomic Displacements in a Crystal Subjected to Shear Deformation
Sign Up to like & getrecommendations! Published in 2019 at "Physical Mesomechanics"
DOI: 10.1134/s1029959919050047
Abstract: The paper analyzes the redistribution of atomic displacements in an initially defect-free copper crystallite after shear deformation with emphasis on the evolution of dynamic structures formed by self-consistent collective atomic rotations. The analysis is based… read more here.
Keywords: atomic displacements; dynamics study; molecular dynamics; shear deformation ... See more keywords
Vibrational Entropy of Crystalline Solids from Covariance of Atomic Displacements
Sign Up to like & getrecommendations! Published in 2022 at "Entropy"
DOI: 10.3390/e24050618
Abstract: The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from which we obtain… read more here.
Keywords: crystalline solids; covariance; vibrational entropy; entropy ... See more keywords
Effective Atomic Displacements in Fe-9at.%Cr Alloy
Sign Up to like & getrecommendations! Published in 2017 at "Defect and Diffusion Forum"
DOI: 10.4028/www.scientific.net/ddf.375.139
Abstract: A computer simulation of atomic displacement cascades in Fe-9at.%Cr binary alloy has been performed by molecular dynamics method for temperature of 300 K and cascade energies from 100 eV to 20 keV. The average number… read more here.
Keywords: 9at alloy; atomic displacements; sia; displacements 9at ... See more keywords