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Online since: March 2010
Authors: Zuan Tian, Xiao Liang Chen, Shun Hong Lin
Using simple shear
molecular dynamics simulations on Ni single crystals, Horstemeyer et al. [4] found the yield strength
depends on the volume-to-surface-area ratio of the sample without strain gradients.
Similar to Eq. 2, the general Young's modulus ( gE ) can be expressed as 1( , ) g E E L E EL L γ π= , (5) where E denotes the macroscale Young's modulus of bulk counterparts and its order is 100GPa for most metals.
Similar to Eq. 2, the general Young's modulus ( gE ) can be expressed as 1( , ) g E E L E EL L γ π= , (5) where E denotes the macroscale Young's modulus of bulk counterparts and its order is 100GPa for most metals.
Online since: June 2014
Authors: Jorge Salguero Gómez, Mariano Marcos Bárcena, Francisco Javier Botana, Juan Manuel Vazquez Martinez, Severo Raúl Fernández-Vidal, Álvaro Gómez-Parra
Marcos, Estudio de la interferencia tribológica entre la aleación UNS A92024-T3 y el Metal Duro (WC-Co), Proceedings of the National Material Conference (2008), San Sebastián (Spain)
[10] J.
Variola et al, Tailoring the surface properties of Ti6Al4V by controlled chemical oxidation, Biomaterials 29 (2008) 1285-1298
Variola et al, Tailoring the surface properties of Ti6Al4V by controlled chemical oxidation, Biomaterials 29 (2008) 1285-1298
Online since: July 2015
Authors: Noreffendy bin Tamaldin, M.F.B. Abdollah, Muhammad Zulfattah Zakaria, Mohammad Nazry bin Rosley
J. of Thermal & Environmental Engineering, 2 (2011) 113-116
[4] E.L.
J. of Hydrogen Energy 36 (2011) 4117-4134 [12] Daniel Symes, Bushra Al-Duri, Waldemar Bujalski, aman Dhir, Cost-effective design of the alkaline electrolyser for enhanced electrochemical performance and reduced electrode degradation, Int.
J. of Hydrogen Energy 36 (2011) 4117-4134 [12] Daniel Symes, Bushra Al-Duri, Waldemar Bujalski, aman Dhir, Cost-effective design of the alkaline electrolyser for enhanced electrochemical performance and reduced electrode degradation, Int.
Online since: March 2014
Authors: Yuan Fang Hu, Guang Hua Nie
Table 2 Comparison of the calculated values for the total energies, HOMO and LUMO energies, and HOMO-LUMO energy gaps (∆E) of HTNI
functional
basis set
energy
EH[eV]
EL[eV]
∆E[eV]
B3LYP
6-31G*
-1257.878873
-4.73
-2.52
2.20
6-31+G*
-1257.909363
-4.93
-2.86
2.07
M06
6-31G*
-1257.265308
-4.96
-2.38
2.58
6-31+G*
-1257.290324
-5.12
-2.67
2.45
PBE0
6-31G*
-1256.758054
-4.95
-2.46
2.49
6-31+G*
-1256.781977
-5.11
-2.73
2.37
CAM-B3LYP
6-31G*
-1257.427980
-5.77
-1.36
4.41
6-31+G*
-1257.458906
-5.97
-1.72
4.25
wB97XD
6-31G*
-1257.579272
-6.25
-0.84
5.41
6-31+G*
-1257.617969
-6.43
-1.14
5.28
Fig.2 HOMO and LUMO of the (a) S0 and (b) S1 states for HTNI
Absorption and Emission Spectra.
Schlegel, wt. al.: Gaussian 09, Revision B.02, Gaussian, Inc., Wallingford CT. (2009).
Schlegel, wt. al.: Gaussian 09, Revision B.02, Gaussian, Inc., Wallingford CT. (2009).