Zobrazeno 1 - 10
of 113
pro vyhledávání: '"Murray S. Daw"'
Autor:
Michael Chandross, Murray S. Daw
Publikováno v:
Physical Review Materials. 5
Compositionally complex alloys, also known as high entropy or multiple principle component alloys, can exhibit greatly improved mechanical properties. Researchers often ascribe this to sluggish diffusion that is thought to result from having multiple
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cfda71f17d1219e71e7ca9ada66361cf
https://doi.org/10.1103/physrevmaterials.5.043603
https://doi.org/10.1103/physrevmaterials.5.043603
Autor:
Murray S. Daw, Doyl Dickel
Publikováno v:
Physical Review B. 100
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1bec9550f49ef1d0e82f2957a07d9f01
https://doi.org/10.1103/physrevb.100.214314
https://doi.org/10.1103/physrevb.100.214314
Autor:
Murray S. Daw, Doyl Dickel
Publikováno v:
Computational Materials Science. 185:109918
Recent schemes for the efficient calculation of vibrational mode frequencies and lifetimes in weakly anharmonic systems such as solid crystal structures have shown promise, with simple relationships being observed between low order moments of the Lio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ce744defeb6ce49c85584c89c5b174e8
https://doi.org/10.1016/j.commatsci.2020.109918
https://doi.org/10.1016/j.commatsci.2020.109918
We report a computational study, using the "moments method" [Y. Gao and M. Daw, Modelling Simul. Mater. Sci. Eng. 23 045002 (2015)], of the anharmonicity of the vibrational modes of single-walled carbon nanotubes. We find that modes with displacement
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eadb33e7628699c405d36c1697b21a49
http://arxiv.org/abs/1705.00201
http://arxiv.org/abs/1705.00201
Autor:
Hengjia Wang, Murray S. Daw
We report a computational study of the anharmonicity of the vibrational modes of various individual fullerenes using the "moments method" [Y. Gao and M. Daw, Modelling Simul. Mater. Sci. Eng. 23 045002 (2015)] with a Tersoff-style potential for carbo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::672ce47816793912bd0d44cb5627553d
Publikováno v:
Computational Materials Science. 89:12-18
A recent scheme for calculating approximate vibrational mode lifetimes in solids (Dickel and Daw, 2010) [1,2] is extended to the next level (fourth-moment). The extension is tested in two cases: (1) simple, low-dimensional anharmonic systems, and (2)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8e9f4b10a1d176b049c4f9443639beb8
https://doi.org/10.1016/j.commatsci.2014.03.026
https://doi.org/10.1016/j.commatsci.2014.03.026
Autor:
Murray S. Daw, Hengjia Wang
Publikováno v:
Physical Review B. 94
We investigate through an atomistic method the effects of anharmonicity on the dispersion of flexural modes of graphene. Using a calculation based on ensemble averages of correlations among displacements and forces, we calculate the temperature-depen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d22437fc2aec536249fdfe7a00c3ba18
https://doi.org/10.1103/physrevb.94.155434
https://doi.org/10.1103/physrevb.94.155434
Publikováno v:
Journal of the American Ceramic Society. 95:3971-3978
A combination of ab initio, atomistic, and finite element methods (FEM) was used to investigate fundamental properties of grain boundaries and grain boundary networks and their impact on lattice thermal conductivity in the ultra high-temperature cera
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f22c610f073c28b4fa8133172f8ca7ff
https://doi.org/10.1111/jace.12037
https://doi.org/10.1111/jace.12037
Publikováno v:
Computational Materials Science. 50:2828-2835
We report on the first interatomic potentials for Zirconium Diboride and Hafnium Diboride. The potentials are of the Tersoff form, and are obtained by fitting to a first-principles database of basic properties of elemental Zr, Hf, B, and the compound
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6dd0119b7fbf3d1a304a1c9138f73fdd
https://doi.org/10.1016/j.commatsci.2011.04.038
https://doi.org/10.1016/j.commatsci.2011.04.038
Publikováno v:
Journal of the American Ceramic Society. 94:3494-3499
A comprehensive ab initio analysis of the ultra high temperature ceramics ZrB2 and HfB2 is presented. Density functional theory (DFT) computations were performed for the electronic, mechanical, thermal, and point defect properties of these materials.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8f0adce3611ddd88a6787f5b5f12b67f
https://doi.org/10.1111/j.1551-2916.2011.04649.x
https://doi.org/10.1111/j.1551-2916.2011.04649.x