Fig 1 - uploaded by Ying Liu
Content may be subject to copyright.
The zinc-blend-type crystal cell (model 1 with space group F ¯ 43m) and the virtual crystal cell (model 2 and model 3 with space groups P 42/mmc) used in the calculations.
Source publication
Chen's lattice inversion method is expended to calculate the interatomic
potentials of zinc-blend-type binary compounds with the virtual lattice
technique, which proposes a scheme to obtain the non-empirical
interatomic potentials based on the first principle calculation.
Similar publications
We present imaging results using scattered field data obtained from microwave tomography prototypes and evaluate various state-of-the-art inversion algorithms and regularization schemes. The algorithms are based on either the Gauss-Newton inversion or the contrast-source inversion methods. The evaluation is based on image reconstruction accuracy of...
Keeping the state space small is essential when verifying real-time systems using Timed Automata (TA). In the model-checker Uppaal, the merging operation has been used extensively in order to reduce the number of states. Actually, Uppaal’s merging technique applies within the more general setting of Parametric Timed Automata (PTA). The Inverse Meth...
Möbius transformation is a very important information inversion tool. Möbius transformation is sought after by many experts and scholars at home and abroad, and is a hot research topic at present. Möbius transformation can use the known information to reverse the unknown information, indicating that it has a strong ability to process information. G...
Since the deformation origin of calcite twin lamellae (e-twins) and their crystallographic laws have been determined in the end of the 19 th century, it was recognized as the main deformation mechanism of calcite polycrystalline aggregates at low temper-atures, low confining pressures and low finite strains (8 %; e.g. Turner 1963, DeBresser, Spiers...
A fast inverse algorithm based on the half-V cycle scheme (HV) of the multigrid technique is developed for cloud tomography. Fourier analysis shows that the slow convergence problem caused by the smoothing property of the iterative algorithm can be effectively alleviated in HV by performing iterations from the coarsest to the finest grid. In this w...
Citations
... Chen et al. proposed a concise inverse method [16][17][18][19][20][21] based on the modified Möbius inversion in number theory, which can be applied to obtain the photon density of states [16], to solve the inverse blackbody radiation problem for remote sensing [16], to unify the Debye and Einstein approximations in a general mathematics system [20], and to extract the interatomic pair potentials from ab initio calculated cohesive energy curves in pure metals and intermetallic compounds [17-19, 22, 23], metal/ceramic interface [24], and metal/oxide interface [25], as well as in carbides with complex structures [26][27][28], with high convergence speed. ...
The effect of cobalt on the structural properties of intermetallic Tb3Fe27.4-x Co x V1.6 with Nd3(Fe,Ti)29 structure 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.
... The lattice inversion theorem is focused on explaining how to use Chen's lattice inversion theorem to obtain the interatomic pair potential from the first principle cohesive energy curve. A brief introduction of the lattice inversion theorem is proposed as follows [9]: Suppose that the crystal cohesive energy obtained by the first principle calculation is expressed as: ...
In this paper, the first-principles calculation methods are used to obtain the generalized stacking fault (GSF) energy of Al and Al alloy surface structures. At the same time, after obtaining the atomic pair potential, GSF energy is calculated by the means of atomic simulation simultaneously. By comparison, the calculation of GSF energy at different scales is consistent and the study of GSF energy from different scale level with an acceptable accuracy is realized. For the study of surface structure dislocation defects, the calculation of antiphase boundary (APB) energy is pretty significant. By means of the atomic pair potential, we calculate the APB energy of surface structure of the NiAl, FeAl and CoAl binary Al-based alloys. Therefore, in this paper, the surface structural dislocation of Al-base binary alloys was studied on different scales.
In this study, structural properties of the zinc-blende (B3) phase and its transition pressure and other important physical properties of GaAs, GaSb compounds, and their mutual alloys for x = 0.25, 0.5 and 0.75 concentration of the Sb are investigated. The computations are carried out using a full-potential (FP) linearised (L) augmented plane wave plus local orbital method (APW + lo) designed within the density functional theory (DFT). The calculations of the structural properties are done at the level of Wu-Cohen generalized gradient approximation (WC-GGA), Perdew-Burke-Ernzerhof approximation (PBE-GGA), as well as Perdew-Wang local density approximation (PW-LDA). Whereas the elastic constants are calculated using WC-GGA. However, to obtain consistent results of the electronic properties, the calculations are carried out by employing Engle-Vosko (GGA) and Tran-Blaha (TB) modified Becke-Johnson (mBJ) potential approach. For each concentration, the pressure-induced phase transition of zinc blende (B3) to rocksalt (B1) structure is investigated. Our band structure calculations show that the alloys are of direct band nature with bandgap energies in a range from 1.559 eV to 0.861 eV with increasing Sb. Furthermore, optical parameters at the level of the mBJ approach are also determined over a range from 0.0 eV to 40.0 eV. From the analysis of our obtained results of enthalpy of mixing, ΔHm, and other properties, it is found that the alloys under investigation are stable over a wide range, and suitable candidates for photovoltaic applications over a wide range of the solar spectrum including visible region.
The effects of differently charged Ge impurities on the local atomic structure and lattice dynamics of α-quartz were studied. We have determined the equilibrium structures and calculated the symmetrized local density of vibrational states for the Ge-doped α-quartz. The frequencies of localized vibrations of A- and B-symmetries induced by Ge impurities were obtained. Besides, we have analyzed what contribution the vibrations of atoms located around the Ge impurities make to the localized symmetrized vibrations.
The rare earth intermetallic compounds, RFe2Zn20 (R represents rare earth), have become one of hot spots in research field due to their excellent magnetic properties with lower concentration of rare earth atoms. The addition of quaternary could influence the structural properties. The crystal structures of ternary RFe2Zn20 and site preferences of quaternary RFe2Zn20-xInx compounds are investigated by using interatomic potentials based on the lattice inversion technique. The calculated results show that the lattice constants and cell volumes of RFe2Zn20 decline linearly with atomic weight of rare earth increasing and the linear relation is independent of whether the quaternary element is added into the compounds. The In atoms substituted for Zn atoms preferentially occupy 16 c site and then 96 g site, without 48 f site. The sequence of site preference is coincident with the measurements and the analyses from interatomic potentials.
A series of Fe based compounds with NaZn13-type structure is studied by using inversed interatomic potentials. Calculated results show that Si atoms and Co atoms are preferentially substituted for Fe atoms at 96i site. The addition of Si or Co makes the cohesive energy decrease. It is found that the lattice constants of LaFe13-x-yCoySix and NdFe13-x-yCoySix Six decrease with the increase of Co content. The investigation on the phonon density of states indicates that the lower frequency modes are mostly excited by the rare-earth atoms, and the higher frequency modes are mostly excited by Si atoms. Moreover, the addition of Co atoms makes the Debye temperature of LaFe11.5-yCoySi1.5 compounds increase.
Lanthanum hexaboride (LaB6) is a well-known refractory ceramic with unique mechanical and electrochemical behavior, leading to a diverse array of possible attractive applications. In this work, we present and discuss the development of interatomic potentials for LaB6 using a combination of density functional theory with molecular dynamics simulations. Density functional theory is employed to acquire energetic and dynamic data of the atoms in various configurations and environments. Lattice inversion techniques are then combined with other optimization procedures to yield potentials which can accurately capture the lattice dynamics---mean-square displacements and equilibrium energetics of the system as a function of temperature.
The phase stability, crystal structure and mechanical properties of YT2Zn20 and SmT2Zn20 (T=Fe, Ru, Os, Co, Rh and Ir) compounds have been investigated by using interatomic potentials based on the lattice inversion technique. The calculated lattice constants are in good agreement with the experimental data. The lattice constants increase and Bulk modulus decrease as the transition metal T varies from 3d to 5d. The Y-based compounds with lower energies are more stable than the Sm analogs. Also, the Bulk modulus of YT2Zn20 series are larger than SmT2Zn20 series. Moreover, the mechanical properties of the quaternary compounds YFe2-xCoxZn20 and SmFe2-xCoxZn20, such as the elastic constants and bulk modulus, have been calculated in this work. The substitution of Co atoms would decrease the cohesive energies and increase the bulk modulus of materials.
A series of lattice inversion pair potentials are used to evaluate the
phase stability and site preference of
ZrT12-xMx (T=Co, Fe; M=Al, Ga; x=6.0, 6.5,
7.0) compounds. The calculated preferential occupation site of the M
atom is found to be the 8i site, which is in good agreement with
experimental results. And the calculated lattice constants coincide
quite well with experimental values. Further, the energy DOS of the
relaxed structures are calculated and the variation in Curie temperature
is explained qualitatively by the spin-fluctuation theory. Meanwhile,
the phonon densities of states and Debye temperature are evaluated for
the ZrT12-xMx compounds.
