Zobrazeno 1 - 10
of 136
pro vyhledávání: '"M C Valsakumar"'
Publikováno v:
Mechanics of Materials. 120:43-52
A silicene derivative of the form SiC was thoroughly investigated on its behaviour with changes in stress varying from around 140 N/m to around 20 N/m and strain from −0.2 to 0.3. Uniaxial stress (both zigzag and armchair) brought structural change
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d4ee45f5747408209b25e80a4cafccfe
https://doi.org/10.1016/j.mechmat.2018.02.005
https://doi.org/10.1016/j.mechmat.2018.02.005
Publikováno v:
Superlattices and Microstructures. 111:360-372
This work intents to put forth the results of a classical molecular dynamics study to investigate the temperature dependent elastic constants of monolayer hexagonal boron nitride (h-BN) between 100 and 1000 K for the first time using strain fluctuati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d8db406a917bc0853ad22f000233b8c7
https://doi.org/10.1016/j.spmi.2017.06.051
https://doi.org/10.1016/j.spmi.2017.06.051
Publikováno v:
Journal of Nuclear Materials. 484:258-269
Identification of self-interstitials in molecular dynamics (MD) simulations is of critical importance. There exist several criteria for identifying the self-interstitial. Most of the existing methods use an assumed cut-off value for the displacement
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::83b70b17441ec46fa800fe3ea690b298
https://doi.org/10.1016/j.jnucmat.2016.12.010
https://doi.org/10.1016/j.jnucmat.2016.12.010
Publikováno v:
Physical Chemistry Chemical Physics. 19:10518-10526
We delineated the role of thermally excited ripples on thermal expansion properties of 2D honeycomb materials (free-standing graphene, 2D h-BN, and ML-MoS2), by explicitly carrying out three-dimensional (3D) and two-dimensional (2D) molecular dynamic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2af48a10bf09032e4eedd093ce6246dd
https://doi.org/10.1039/c6cp08635g
https://doi.org/10.1039/c6cp08635g
Publikováno v:
RSC advances. 8(48)
Molecular statics and dynamics simulations were performed to investigate the mechanical properties of a monolayer graphene sheet using an efficient energy method and strain-fluctuation method. Using the energy method, we observed that the mechanical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::38eadab2f5bd99b572962823a27600f4
https://pubmed.ncbi.nlm.nih.gov/35539976
https://pubmed.ncbi.nlm.nih.gov/35539976
Publikováno v:
AIP Conference Proceedings.
Uniaxial stress was applied along zigzag and armchair directions in compressive and tensile regime to see if there is any metal-semiconductor transition in SiB. Metallicity increased with increasing stress both in compression and tension in zigzag an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c488fb0d91256f0ce62fce343ccb2b86
https://doi.org/10.1063/1.5033052
https://doi.org/10.1063/1.5033052
Publikováno v:
Journal of Nuclear Materials
We report on molecular Dynamics (MD) simulations carried out in fcc Cu and bcc W using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code to study (i) the statistical variations in the number of interstitials and vacancies pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eb7075130e68752098b126016f223b34
https://doi.org/10.1016/j.jnucmat.2015.09.025
https://doi.org/10.1016/j.jnucmat.2015.09.025
Publikováno v:
Materials Science in Semiconductor Processing. 40:484-490
Out of the three dynamically stable structures of Ruthenium Carbides yielded by the exhaustive structure search employing evolutionary algorithm, Born effective charges are computed for the semiconducting RuC in Zinc blende structure using density fu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::13763e5ec7559679a160ba8a80a96ec8
https://doi.org/10.1016/j.mssp.2015.07.006
https://doi.org/10.1016/j.mssp.2015.07.006
Publikováno v:
Physical chemistry chemical physics : PCCP. 19(16)
We delineated the role of thermally excited ripples on the thermal expansion properties of 2D honeycomb materials (free-standing graphene, 2D h-BN, and ML-MoS
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::153d2ff199d868f65eb6cef4b3a5a542
https://pubmed.ncbi.nlm.nih.gov/28387418
https://pubmed.ncbi.nlm.nih.gov/28387418
Publikováno v:
AIP Conference Proceedings.
Understanding the crystal structure, bonding and stability are crucial to explore the potential applications of an energetic material. In the present work, we made a detailed analysis of crystal structure, hydrogen bonding, equation of state and vibr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::306b2beaf35f0e41264d1bb5cb31bc9d
https://doi.org/10.1063/1.4980593
https://doi.org/10.1063/1.4980593