Energetics and Structural Effects of Boron Additive to Intermetallic Compound: γ-Tial

1990 ◽  
Vol 213 ◽  
Author(s):  
P.K. Khowash ◽  
D.L. Price ◽  
B.R. Cooper
Keyword(s):  
Intermetallic Compound ◽  
Total Energy ◽  
Site Selection ◽  
Lattice Structure ◽  
Practical Importance ◽  
The Difference ◽  
The Stability ◽  
Experimental Values ◽  
And Behavior ◽  
Good Agreement

ABSTRACTImproving the low temperature ductility of the intermetallic compound γ - TiAl by alloying with small concentrations of an additive is of great practical importance. The difference in site selection energy of the additive plays an important role in the stability and behavior of the alloy. For boron in L10 TiAl, we have calculated the site selection energy using linearized combination of muffin-tin orbitals (LMTO) total energy calculations. For pure γ - TiAl, we found the equilibrium lattice structure by minimizing the total energy, and obtained good agreement with the experimental values. With the introduction of boron, a relaxation of the lattice around the boron additive is expected. For boron additives, we have calculated the forces on each atom leading to the minimization of the total energy as a function of the ionic positions in order to obtain the “true” stable structure of the alloy.

CALCULATION OF THE CRYSTAL FIELD IN CeZn2

1996 ◽  
Vol 10 (29) ◽  
pp. 1471-1476
Author(s):  
MIRCEA ANDRECUT
Keyword(s):  
Rare Earth ◽  
Intermetallic Compound ◽  
Electric Field ◽  
Temperature Dependence ◽  
Least Squares ◽  
Crystal Field ◽  
Crystalline Electric Field ◽  
Experimental Values ◽  
Good Agreement ◽  
Rare Earth Intermetallic

The temperature dependence of the second-order crystalline electric field (CEF) parameters of rare earth intermetallic compound CeZn 2 was deduced from the least-squares nonlinear fit to the reciprocal paramagnetic susceptibility along principal crystalline axes. The results of the calculation are in good agreement with the experimental values.

Lattice-Dynamical Estimation of Atomic Displacement Parameters in Carbonates: Calcite and Aragonite CaCO3, Dolomite CaMg(CO3)2 and Magnesite MgCO3

1998 ◽  
Vol 54 (5) ◽  
pp. 515-523 ◽  
Author(s):  
T. Pilati ◽  
F. Demartin ◽  
C. M. Gramaccioli
Keyword(s):  
Structure Refinement ◽  
Atomic Displacement ◽  
Empirical Potentials ◽  
Wide Range ◽  
Anisotropic Displacement Parameters ◽  
The Stability ◽  
Experimental Values ◽  
Atomic Displacement Parameters ◽  
Good Agreement ◽  
Raman And Ir Spectra

Using crystallographic information and empirical potentials derived from fitting the vibrational frequencies of all the substances under study, together with those of a group of silicates and oxides, a Born–von Karman rigid-ion lattice-dynamical model has been applied to the whole Brillouin zone in calcite, aragonite (α- and β-CaCO3, respectively), magnesite (MgCO3) and dolomite [CaMg(CO3)2]. The Raman and IR spectra are satisfactorily reproduced and interpreted by these calculations; there is also very good agreement with atomic anisotropic displacement parameters (a.d.p.'s) derived from accurate crystal structure refinement by various authors and with the experimental values of thermodynamic functions over a wide range of temperatures. On these vibrational grounds, the stability of calcite with respect to aragonite at high temperature can be accounted for.

Dynamics of an isolated barotropic eddy on a beta-plane

1994 ◽  
Vol 264 ◽  
pp. 277-301 ◽  
Author(s):  
Gennady K. Korotaev ◽  
Alexander B. Fedotov
Keyword(s):  
Kinetic Energy ◽  
Analytical Solution ◽  
Numerical Experiment ◽  
Point Vortex ◽  
Vortex Sheet ◽  
The Other ◽  
Beta Plane ◽  
The Difference ◽  
Experimental Values ◽  
Good Agreement

The dynamics of a Gaussian isolated barotropic eddy on a β-plane is considered. The analytical solution of the evolution of an isolated vortex is constructed by analogy to the theory of a point vortex. The results of a numerical experiment are compared with the conclusions of the theory for the case of the Gaussian vortex. Characteristics of the vortex such as its radius, trajectory of movement, kinetic energy, residual vorticity, and the structure of the vortex are discussed. The analysis of the numerical results shows that the experimentally determined radius of the vortex, its energy, and residual vorticity are in good agreement with the theory. On the other hand there is a difference between analytical and experimental values of velocity components, and hence in the trajectory of the centre of the vortex. The location of the separatrix of the streak function and its saddle point are considered as important characteristics of the structure of the vortex. We consider the phenomenon of the generation of the vortex sheet connected with the separatrix location as a cause of the difference between the experimental and analytical estimates of the velocity of the vortex.

On the stability of nuclei against β-emission

1939 ◽  
Vol 35 (2) ◽  
pp. 242-255 ◽  
Author(s):  
K. Fuchs
Keyword(s):  
General Scheme ◽  
Light Nuclei ◽  
Charge Number ◽  
The Stability ◽  
Experimental Values ◽  
Good Agreement

By means of purely qualitative arguments which do not depend on any particular model, the general scheme of stable nuclei and the isotopic breadth of nuclei with odd charge number are explained.The breadth of the isobaric region can be obtained if the numerical values of certain energies are known. Though these can be estimated only very roughly, the values for the breadth of the isobaric region obtained in this way are in good agreement with the experimental values. The increase in the breadth of the isobaric region from light nuclei to heavier nuclei can be explained, but no plausible explanation has been found for the fact that the breadth decreases again for the heaviest nuclei.

Study of the Phases of Mg-Zn-La Magnesium Alloys at 150°C

2013 ◽  
Vol 750-752 ◽  
pp. 679-682 ◽  
Author(s):  
Ming Li Huang ◽  
Li Na Dong ◽  
Ying Ling Wang ◽  
Li Wei Quan
Keyword(s):  
Phase Equilibrium ◽  
Lattice Structure ◽  
Stable Phase ◽  
X Ray Diffraction ◽  
Binary Solid Solution ◽  
Two Phase ◽  
X Ray ◽  
The Difference ◽  
The Stability ◽  
T Phase

Alloys with different compositions in Mg-rich corner of Mg-Zn-La system at 150°C were prepared, and the phase equilibrium in Mg-Zn-La alloys were determined by scanning electron microscopy (SEM), electron probe microanalysis based on energy dispersive X-ray spectroscopy (EPMA-EDS) and X-ray diffraction (XRD). The stability, compositions and lattice structures of the intermetallic compounds of Mg-Zn-La alloys were identified. The results show that, there exists a ternary compound (T-phase) with constant La (about 8at%) and the changed ratio of Mg/Zn in the Mg-rich corner of Mg-Zn-La system. Though the ratio of (Mg, Zn)/La of T-phase is close to that of Mg/La of Mg12La, the T-phase was not the binary solid solution of Mg12La because of the difference of the lattice structure. It also reveals that T-phase is a stable phase, and it is in two-phase equilibrium of T-phase+Mg at 150°C.

scholarly journals Methodology for calculating rope drums for stability

2021 ◽  
pp. 83
Author(s):  
Nаtalya Fidrovska ◽  
Viktoria Nesterenko ◽  
Ruslan Karavan
Keyword(s):  
Critical Load ◽  
Stability Margin ◽  
External Pressure ◽  
Shell Shape ◽  
Metal Consumption ◽  
Safety And Reliability ◽  
The Difference ◽  
The Stability ◽  
Stability Issues ◽  
Good Agreement

. The problems of the stability of rope drums are quite urgent. The rope drum is in most cases a thin-walled shell, which, under the influence of external pressure from the rope, can lead to loss of stability. The stability issues of the drum shell, which is loaded with rope turns, are very important, because the safety and reliability of the rope hoist is directly related to them The studies carried out made it possible to obtain a new method for calculating the stability of cylindrical shells, which takes into account not only the length of the shell, but also the rigidity of the connection with the head. In addition, a calculation formula was obtained to determine the critical pressure of the oval shell, which gives a fairly good agreement with the experiments of American scientists. The work also considered the effect of the difference in wall thickness on the critical load of the drum. The studies carried out made it possible to conclude that the parameters of the rope drums make it possible to completely eliminate the need to install rings and stiffeners. Also as a result of research it was found that the shell of the crane drum under the influence of a radial load cannot lose stability. Studies have shown that in all cases the stability margin of the rope drum shell is greater than the strength margin. In this case, the load created by the rope wound on the drum is considered, with the ratios of the radius of the drum and the rope typical for crane construction. In addition, a coefficient was established that takes into account the elasticity of the shell-head joint. The studies carried out have shown that such initial deviations of the drum shell shape as ovality do not give a significant increase in the critical load. The results obtained are quite important, since they allow reducing the metal consumption of the rope drum shell and at the same time ensuring its reliable operation. A decrease in metal consumption is achieved by reducing the thickness of the shell and the absence of the need to install rings and stiffeners. This will lead to a decrease in metal consumption and energy consumption of the crane itself, and also simplifies the technology of manufacturing a rope drum.

scholarly journals QMC Calculations of Total Energy and Bond Length of Some Polyatomic Organic Molecules

2016 ◽  
Vol 64 ◽  
pp. 63-68
Author(s):  
Sylvester A. Ekong ◽  
David A. Oyegoke
Keyword(s):  
Wave Function ◽  
Total Energy ◽  
Quantum Monte Carlo ◽  
Organic Molecules ◽  
Linus Pauling ◽  
Hartree Fock ◽  
Total Energies ◽  
Experimental Values ◽  
Significant Figures ◽  
Good Agreement

This paper aims at determining the total energy and bond lengths of some polyatomic organic molecules, using quantum Monte Carlo (QMC) CASINO-code. The QMC code employed the VMC and DMC methods in the computations with emphasis on DMC, and using Slater-Jastrow trial wave-function formed from Hartree-Fock orbitals. The calculated results show that our reported values are in good agreement with the experimental values of both Hehre et al., and Linus Pauling. The total energies obtained in this study are 6 significant figures more accurate than those of previous studies.

scholarly journals Study on the Stability of Trivalent Cations Doped Zirconia through Atomistic Modeling

2019 ◽  
Vol 22 (4) ◽  
pp. 129-135
Author(s):  
Akram La Kilo ◽  
Triwahyuni S. Umamah ◽  
Lukman A. R. Laliyo
Keyword(s):  
Geometry Optimization ◽  
Lattice Energy ◽  
Atomistic Modeling ◽  
Cell Parameters ◽  
Short Range Potential ◽  
Atomistic Modelling ◽  
Trivalent Cations ◽  
The Difference ◽  
The Stability ◽  
Good Agreement

The aim of this research was to study the stability of the structure of the ZrO2 doped with trivalent oxide Zr1-xMxO2-δ (M = La3+, Nd3+, Sm3+, Eu3+, Gd3+, Y3+, Er3+, Yb3+ and Lu3+ through atomistic modelling and bond valence sum method. Short range potential used in this study was Buckinghams’ potential. Result of geometry optimization at constant pressure shown both cell parameters of ZrO2 was in good agreement with experimental results because of the difference was only 0.11%. Increasing the concentration and the size of substituting dopant of ZrO2 makes the lattice energy of the doped structure was more positive so that the stability of the doped ZrO2 structure decreases. The decrease in the stability of ZrO2 doped with Y3+, Er3+, Yb3+ and Lu3+was smaller than ZrO2 doped with La3+, Nd3+, Sm3+, Eu3+ and Gd3+. BVS results shown that the structure of ZrO2 doped with La3+was not appropriate because it has different value of BVS was more than 0.1

Development of Simple SPD Tight-Binding Models for Transition Metals

1997 ◽  
Vol 491 ◽  
Author(s):  
O. Le Bacq ◽  
F. Willaime ◽  
A. Pasturel
Keyword(s):  
Transition Metals ◽  
Tight Binding ◽  
Pair Potential ◽  
Basis Set ◽  
Atomistic Simulations ◽  
Band Model ◽  
The Difference ◽  
The Stability ◽  
Stability Results ◽  
Good Agreement

ABSTRACTA simple spd tight-binding scheme for atomistic simulations in transition metals is developed using an orthogonal basis set in the two-center approximation. The purpose of the present approach is to cope with the limitations of the canonical d-band model for elements at the beginning or at the end of the transition metal series while keeping a reduced number of parameters, and simple decay-functions. The parameters for the hopping integrals are fitted to FP-LMTO calculations of the volume dependence of band energies and band structures for several selected structures. Constant values are taken for the on-site energies, and the Born-Mayer pair potential is used for the repulsive term. Two approaches are compared for the total energy: the band model and the bond model. First applications are presented in the case of zirconium, where the difference between these models on phase stability results is particularly drastic. The bond model reproduces the stability of the hep phase and displays a good agreement with experiments for the elastic constants.

Modeling of Temperature in Orthopaedic Drilling Using Fuzzy Logic

2012 ◽  
Vol 249-250 ◽  
pp. 1313-1318 ◽  
Author(s):  
Rupesh Kumar Pandey ◽  
S.S. Panda
Keyword(s):  
Plastic Deformation ◽  
Fuzzy Logic ◽  
Orthopaedic Surgery ◽  
Fuzzy Model ◽  
Bone Drilling ◽  
Common Procedure ◽  
Screw Insertion ◽  
The Stability ◽  
Experimental Values ◽  
Good Agreement

Bone drilling is a common procedure to produce hole for screw insertion to fixate the fracture devices and implants during orthopaedic surgery. A major problem which is encountered during such a procedure is the increase in temperature of the bone due to the plastic deformation of chips and the friction between the bone and drill. This increase in temperature can result in thermal osteonecrosis which may delay healing or reduce the stability and strength of the fixation. In the present work, prediction of temperature in drilling of polymethylmethacrylate (PMMA) (as a substitute for bone) is carried out using fuzzy logic. The effectiveness of the fuzzy model is compared with the experimental results. Good agreement is observed between the predictive model values and experimental values which indicates that that the developed model can be effectively used to determine the temperature in the bone drilling.

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