Atomistic Simulation for the Site Preference of Tb3(Fe28-XCoX)V1.0 Compounds

2012 ◽  
Vol 535-537 ◽  
pp. 1015-1018
Author(s):  
Jing Sun ◽  
Shuo Huang ◽  
Jiang Shen ◽  
Ping Qian
Keyword(s):  
Rare Earth ◽  
Structural Properties ◽  
Atomistic Simulation ◽  
Experimental Results ◽  
Inversion Method ◽  
Site Preference ◽  
Lattice Constants ◽  
Pair Potentials ◽  
Experimental Values ◽  
Good Agreement

The effect of cobalt on the structural properties of intermetallic Tb3(Fe28-xCox)V1.0with Nd3(Fe,Ti)29structure has been studied by using interatomic pair potentials obtained through the lattice inversion method. Calculated results show that the order of site preference of cobalt is 8j(Fe8), 4e(Fe11) and 2c(Fe1) which is in good agreement with experimental results. And the calculated lattice constants coincide quite well with experimental values. All these prove the effectiveness of interatomic pair potentials obtained through the lattice inversion method in the description of rare-earth materials.

scholarly journals Phase Stability and Site Preference of Tb-Fe-Co-V Compounds

2013 ◽  
Vol 2013 ◽  
pp. 1-6
Author(s):  
Jing Sun ◽  
Jiang Shen ◽  
Ping Qian
Keyword(s):  
Crystal Structure ◽  
Rare Earth ◽  
Phase Stability ◽  
Random Motion ◽  
Inversion Method ◽  
Site Preference ◽  
Lattice Constants ◽  
Pair Potentials ◽  
Wide Range ◽  
Experimental Values

The effect of cobalt on the structural properties of intermetallicTb3Fe27.4−xCoxV1.6with Nd3(Fe,Ti)29structure has been studied by using interatomic pair potentials obtained through the lattice inversion method. Calculated results show that the preferential occupation site of the V atom is found to be the 4i(Fe3) site, and Fe atoms are substituted for Co atoms with a strong preference for the 8j(Fe8) site. The calculated lattice constants coincide quite well with experimental values. The calculated crystal structure can recover after either an overall wide-range macrodeformation or atomic random motion, demonstrating that this system has the stable structure of Nd3(Fe,Ti)29. All these prove the effectiveness of interatomic pair potentials obtained through the lattice inversion method in the description of rare-earth materials.

Atomistic Simulation of Site Preference and Lattice Vibrations in UtXAl12-X ( T = Zr, Nb, Mo and Fe ) and their Related Hydrides

2011 ◽  
Vol 261-263 ◽  
pp. 730-734
Author(s):  
Li Jun Bai ◽  
Ping Qian ◽  
Yao Wen Hu ◽  
Jiu Li Liu
Keyword(s):  
Thermodynamic Properties ◽  
Calculated Result ◽  
Atomistic Simulation ◽  
Lattice Parameters ◽  
Inversion Method ◽  
Site Preference ◽  
Lattice Vibrations ◽  
Pair Potentials ◽  
Densities Of States ◽  
Experimental Values

The site preference and thermodynamic properties of UTxAl12-x(T = Zr, Nb, Mo and Fe) and their related hydrides are studied based on the pair potentials obtained by the lattice inversion method. The calculated result demonstrates that the stabilizing elements Zr, Nb, or Mo prefer to substitute for Al in 8isites; and Fe atom preferentially substitutes for Al in the 8fsite. The interstitial H atoms only occupy 2binterstitial sites in UTxAl12-x. The calculated lattice parameters coincide with the experimental values. In addition, the total and partial phonon densities of states are first evaluated for these compounds.

Atomistic Study on the Structural Stability and Site Preference of Rh7-xTxB3 (T = Fe, Cr and Mn)

2013 ◽  
Vol 739 ◽  
pp. 47-50
Author(s):  
Xiao Xu Wang ◽  
Ping Qian ◽  
Zhi Wei An ◽  
Zhen Feng Zhang ◽  
Jiang Shen ◽  
...  
Keyword(s):  
Structural Properties ◽  
Atomistic Simulation ◽  
Complex Structure ◽  
Inversion Method ◽  
Site Preference ◽  
Cell Parameters ◽  
Pair Potentials ◽  
Temperature Disturbance ◽  
Global Deformation ◽  
Atomistic Study

An atomistic simulation of the structural properties of the Rh7-xTxB3 series, where T is Fe, Cr, Mn, has been carried out using interatomic pair potentials based on the lattice inversion method. Calculated results show T atoms can stabilize Rh7-xTxB3 with Th7Fe3-type structure, and T atoms substitute for Rh with a strong preference for the 2b sites. The phase stability of the intermetallics Rh7-xTxB3 is tested by many means including random atom shift, global deformation and high temperature disturbance under the control of the pair potentials. Calculated unit-cell parameters for Rh7-xTxB3 agree with the experimental data very well. All the above results indicate that the potentials are valid for studying the structural properties of these kinds of complex structure of transition metal boride.

Atomistic Simulation on the Structure and Lattice Vibrations of Fe7-xCrxC3 Carbides

2012 ◽  
Vol 591-593 ◽  
pp. 912-916
Author(s):  
Zhen Feng Zhang ◽  
Ping Qian ◽  
Jin Chun Li ◽  
Jiang Shen
Keyword(s):  
Transition Metal ◽  
Hexagonal Structure ◽  
Inversion Method ◽  
Site Preference ◽  
Metal Carbides ◽  
Lattice Constants ◽  
Transition Metal Carbides ◽  
Pair Potentials ◽  
Densities Of States ◽  
Good Agreement

The phase stability and site preference of transition metal carbides Cr in Fe7-xCrxC3 are studied based on the pair potentials obtained by the lattice inversion method. The lattice constants and cohesive energy of Fe7-xCrxC3 with the content x are calculated. The results show that Cr atoms substitute for Fe with a strong preference for the 6c1 sites and the order of site preference is 6c1, 6c2 and 2b. Calculated lattice parameters are in good agreement with the experimental data. Moreover, the total and partial phonon densities of states are first evaluated for the Fe7-xCrxC3 compounds with the hexagonal structure. We also provide some information on the vibrational properties of transition metal carbides, such as the specific heat and Debye temperature were also evaluated.

Thermodynamic and Structural Properties of Molten CsCl as Obtained by Computer Simulation

1976 ◽  
Vol 31 (6) ◽  
pp. 615-618 ◽  
Author(s):  
Chiara Margheritis ◽  
Cesare Sinistri ◽  
Giorgio Flor
Keyword(s):  
Computer Simulation ◽  
Monte Carlo ◽  
Liquid Phase ◽  
Structural Properties ◽  
Constant Pressure ◽  
Polarization Energy ◽  
Pair Potentials ◽  
Different Temperatures ◽  
Experimental Values ◽  
Good Agreement

CsCl was computer simulated using the Monte Carlo (MC) method on the basis of interionic pair potentials. Calculations were carried out at constant pressure (1 atm) and at different temperatures covering the liquid phase. The thermodynamic and structural properties thus obtained were in good agreement with the corresponding experimental values when available.A discussion of these properties in relation to those of CsBr and Csl was also carried out. Finally the polarization energy of CsCl along with those of CsBr and Csl, was compared with the results that can be obtained using simpler models recently proposed

Structural Simulation and Lattice Vibration of a3Ni5Al19 (A = Th, U)

2011 ◽  
Vol 233-235 ◽  
pp. 2310-2314
Author(s):  
Jiu Li Liu ◽  
Ping Qian ◽  
Yao Wen Hu ◽  
Li Jun Bai ◽  
Jiang Shen
Keyword(s):  
Transition Metals ◽  
Intermetallic Compounds ◽  
Phase Stability ◽  
Atomistic Simulation ◽  
Lattice Vibration ◽  
Inversion Method ◽  
Vibrational Modes ◽  
Lattice Constants ◽  
Pair Potentials ◽  
Densities Of States

An atomistic simulation is presented on the phase stability and lattice parameters of the new actinide intermetallic compounds A3Ni5Al19(A = Th, U). Calculations are based on a series of interatomic pair potentials related to the actinides and transition metals, which are obtained by lattice inversion method. Calculated lattice constants are found to agree with a report in the literature. It is noted that, the total and partial phonon densities of states are first evaluated for the A3Ni5Al19(A = Th, U) compounds. The analysis for the inverted potentials explains qualitatively the contributions of different atoms to the vibrational modes.

Atomistic Study on the Structural Properties of GdFe2-xTx (T=Ti, Al) Compounds

2013 ◽  
Vol 873 ◽  
pp. 95-100
Author(s):  
Ling Ping Xiao
Keyword(s):  
Structural Properties ◽  
Lattice Constants ◽  
Inversion Technique ◽  
Type Phase ◽  
Experimental Values ◽  
Atomistic Study

The structural properties of GdFe2-xTx(T=Ti, Al) and their hydrides are studied by using inter-atomic potentials based on Chens lattice inversion technique. The results show that GdFe2-xAlxcrystallizes with the MgZn2type phase in the range 0.35x0.7. And GdFe2-xTix crystallizes with the MgZn2type phase has the lowest energy for 0x<0.17 and="" the="" tolerance="" is="" acceptable="" gdfe="" sub="">2-xTixcompounds are stabilized in MgZn2type phase with different Ti atoms content in the range 0.17<x0.6. Moreover, the calculated lattice constants coincide quite well with experimental values. All the results indicate the potentials are valid for studying the structural properties of the intermetallics.

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.

Total-to-K-shell photoelectric cross-section ratios in some rare-earth and high-Z elements

1989 ◽  
Vol 67 (2-3) ◽  
pp. 139-142 ◽  
Author(s):  
S. Chandra Lingam ◽  
K. Suresh Babu ◽  
V. Prakash Kumar ◽  
D. V. Krishna Reddy
Keyword(s):  
Rare Earth ◽  
Cross Section ◽  
Atomic Number ◽  
Cross Sections ◽  
Cross Section Ratio ◽  
Section Ratio ◽  
Photoelectric Cross Section ◽  
Normal Transmission ◽  
Experimental Values ◽  
Good Agreement

The total photoelectric cross-sections in the elements gadolinium, dysprosium, erbium, lutetium, tantalum, tungsten, gold, and lead have been obtained by using the normal transmission experiments, and the results are reported. Using these total photoelectric cross sections, we have found the K-shell photoelectric cross sections, the K-jump ratios, and the total-to-K-shell photoelectric cross-section ratios at the K edges for the above elements. These values are compared with the available theoretical and experimental values. The results are in good agreement with the Storm and Israel results and the Scofield theoretical values, within the limits of experimental uncertainties. Furthermore, the variation of the total-to-K-shell photoelectric cross-section ratio with energy and atomic number is discussed.

Site preference of alloying elements in Fe3Al-based alloys

2001 ◽  
Vol 16 (2) ◽  
pp. 344-351 ◽  
Author(s):  
Xiao Dong Ni ◽  
Nan Xian Chen ◽  
Jiang Shen ◽  
Zu Qing Sun ◽  
Wang Yue Yang
Keyword(s):  
Experimental Results ◽  
Alloying Elements ◽  
Octahedral Interstice ◽  
Site Preference ◽  
Interatomic Potentials ◽  
First Principle ◽  
Cr Addition ◽  
Good Agreement

On the basis of the first principle interatomic potentials, the site preference of various alloying elements in Fe3Al were evaluated for Ti, Si, Ni, Mn, Mo, and Cr, respectively. The calculated results of the substitutional distribution were in good agreement with the experimental results. Moreover, the calculated results showed that H atoms in Fe3Al prefer to occupy the Fe-type octahedral interstice on the surface, which resulted in concentration of H atoms on the surface. Cr addition decreased the absorbability of Fe3Al-based alloys for H atoms and the force to drive H atoms segregating to surface. The concentration of H atoms on the surface can be decreased by Cr addition.

Sign in / Sign up

Export Citation Format

Share Document