Atomistic simulation of site preference, Curie temperature and lattice vibration of ZrT12−xMx (T=Fe, Co; M=Al, Ga)

2013 ◽  
Vol 427 ◽  
pp. 110-117
Author(s):  
Jing Sun ◽  
Jiang Shen ◽  
Ping Qian ◽  
Shuo Huang
Keyword(s):  
Curie Temperature ◽  
Atomistic Simulation ◽  
Lattice Vibration ◽  
Site Preference

Atomistic simulation of site preference, Curie temperature, and lattice vibration of Nd 2 Co 7− x Fe x

2011 ◽  
Vol 20 (7) ◽  
pp. 076104 ◽  
Author(s):  
Ping Qian ◽  
Jiu-Li Liu ◽  
Yao-Wen Hu ◽  
Li-Jun Bai ◽  
Jiang Shen
Keyword(s):  
Curie Temperature ◽  
Atomistic Simulation ◽  
Lattice Vibration ◽  
Site Preference

Atomistic simulation on the structure and lattice vibration of RCo2Al8 (R=La, Ce and Pr)

2008 ◽  
Vol 44 (2) ◽  
pp. 702-706 ◽  
Author(s):  
Hui-Jun Tian ◽  
Ping Qian ◽  
Jiang Shen ◽  
Nan-Xian Chen
Keyword(s):  
Atomistic Simulation ◽  
Lattice Vibration

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 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.

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.

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.

scholarly journals Theoretical studies of the site preference, electronic and lattice vibration properties of La3Co29-xFexSi4B10

2016 ◽  
Vol 65 (5) ◽  
pp. 057103
Author(s):  
Wang Xiao-Xu ◽  
Zhao Liu-Tao ◽  
Cheng Hai-Xia ◽  
Qian Ping
Keyword(s):  
Lattice Vibration ◽  
Site Preference ◽  
Theoretical Studies ◽  
Vibration Properties
Sign in / Sign up

Export Citation Format

Share Document