New interatomic potentials for crystalline and liquid iron ... - Michel Perez
Potential. 5 a (AË ), bcc at T ¼ 0 K. 2.8553a. 2.8600. 2.8665. 2.8553. 2.8553. 2.8823. 2.8557. 2.8553 a (AË ), bcc at T ¼ 1820 K. 2.94. 2.965. 2.921. 2.922. 2.926.
Physical properties calculated with the EAM potentials. The properties used in the fitting procedure are printed in bold. Value for the following potentials
These values were from Ackland et al. (1997). See Ackland et al. (1997) for the original references. The crystal melts much below T ¼ 1820 K. c Gardner et al. (1968). d Domain and Becquart (2001). e First-principles calculations performed as part of this work. f The pressure was calculated at the experimental density, 0.076 atom A˚"3 (Waseda 1980). g Il’inskii et al. (2002). h This value is determined at the experimental density. b
New interatomic potentials for crystalline and liquid iron
a (A˚), bcc at T ¼ 0 K a (A˚), bcc at T ¼ 1820 K Ecoh (eV atom"1), bcc Efv (eV), bcc at T ¼ 0 K ED (eV atom"1), bcc at T ¼ 0 K Efi (eV), h100i bcc at T ¼ 0 K Efi (eV), h110i bcc at T ¼ 0 K Efi (eV), h111i bcc at T ¼ 0 K C11 (GPa), bcc at T ¼ 0 K C12 (GPa), bcc at T ¼ 0 K C44 (GPa), bcc at T ¼ 0 K ! 100 (eV A˚"2), bcc at T ¼ 0 K a (A˚), fcc at T ¼ 0 K !Ebcc!fcc (eV atom"1) "liquid (GPa), T ¼ 1820 K PCF first peak position (A˚), T ¼ 1820 K PCF first peak height, T ¼ 1820 K Dliquid (10"5 cm2 s"1), T ¼ 1820 K !Hmelt (eV atom"1), T ¼ 1820 K RF1 (eV A˚"1) RF2 (eV A˚"1)
Jan 11, 2013 - (NEMD)12 simulations with the Si-Cu potential have been carried out to ... sisting of 108 atoms of copper has been used with periodic boundary .... TABLE I. Cmin and d parameters for the Si-Cu cross potential. Parameters.
Jul 11, 2005 - Fe. â. 2. 1. 4. 2. Low-temperature solubility of Cu in Fe. 2199 ... effect [10]: the accurate selection of an energy close to the Fe edge maximizes.
crystals, although slight discrepancies are found between theoretical and exper- ..... the liquid crystalline phase has no advantage for tensile modulus. This may ...
Jun 10, 2015 - locking by Cottrell atmospheres in low carbon FeâC alloys. R.G.A. Veiga a,* .... journal homepage: www.elsevier.com/locate/scriptamat ... In spite of that, the MC simulations capture the main driving forces for carbon ...
English would be an asset. â¢Previous ... Please note that emails sent directly to the indi- vidual researcher's email addresses will not be re- sponded to. Far Left: ...
In this context, modeling tools are excellent means to understand the precipitation ..... phases. Fig. 8(b) illustrates a fcc Y2O3 precipitate observed in (110)Fe two.
One or Two Hydration Shells, Picked from Molecular. Dynamics Simulations (MD)a system configuration method. Eeq. Req msd. Ca2+(H2O)8,16. MD. Expl-PIE ...
Oct 18, 2013 - Parameters of the C electron density potential a.u. means density arbitrary units. i ci (a.u./Ð3) ... This potential1 was used with success to model the effect of the ... The potentials were built according to the Embedded-Atom.
Aug 23, 2010 - Classical Nucleation and Growth Theories provide a compelling ..... [20] J. Thomson, On crystallization and liquefaction, as influenced by ...
The total number of normal grains nn surrounding the. * Corresponding author: ..... sidered taking into account the whole precipitate size distri- bution. From Eq.
1923, realized that liquid crystalline polymers (LCPs) must exist too (3,4). The .... In the reported kinetics study of bulk LCP polycondensation. (36â38), for ...
Dec 26, 2008 - where bÐ is the condensation rate of solute atoms in a clus- ..... Computation is started with a system of size classes, the ... would increase without limit, which would be impractical. ..... hardening after rapid cooling and temperi
Oct 17, 2015 - Their study revealed that tensile properties are mainly controlled by the grain ... The precipitation of grain boundary carbides at high temperature is a ... A simple and versatile KME based constitutive model is proposed and ...
solid fraction, shear strain, temperature, and size and shape of individual solid particles. ... glass mixtures (SiO2âNa2OâB2O3) between 800 and 1200.
Jul 2, 2009 - of grips adapted to both uniaxial and triaxial tests. The grips ... In addition to Eq. 1, ..... show a nice fitting of the strain hardening regime to Eq. 9.
9. Chapter 2. Including the friction stress in the theory of dislocation dissociation ..... particularly a high Ultimate Tensile Stress (UTS) and an excellent ductility.
near the yield stress, this might activate violent motions or even break some ...... Classical nucleation theory, where elastic energy is balanced by the creation of.
Apr 21, 2008 - surements or mechanical spectroscopy [5â7], it is possible to obtain a value for the ...... mations in inorganic materials, vol. 2. TMS; 2005. p. 771.
physics using carbon-dislocation binding energies from molecular statics. By performing first-principles calculations, Ventelon et al. have recently found that ...
response of amorphous and semicrystalline states of a coarse-grained PVA bead-spring model. ..... which have a zero contribution to the bond correlation, the.
1NTN-SNR Roulements, Technology and Innovation Dept., Materials ... Introduction ... without failure, and that means in terms of materials properties a minimum hard- ... expressed, through-hardened steels are used, such as SAE 52100 steel in .... In
Jun 3, 2015 - microscope (SEM) Zeiss Supra 55 VP with field-emission gun (FEG), .... ppt q. (3) where s0 is the Peierls-Nabarro friction stress in pure iron, which is .... powders display nano-grained structure with a bimodal grain size.
