Xu Zhijun

Evidence of the stability of Mo2TiAlC2 from first principles calculations and its thermodynamical and optical properties

The elastic, thermodynamic, and optical properties of Mo_{2}TiAlC_{2} are investigated by first-principles calculations. Our results indicate that the a axis is stiffer than c axis within 0~100 GPa. Elastic constants calculations predict the large stability range of Mo_{2}TiAlC_{2} under pressure. Several important thermodynamic properties are discussed detailedly, including the Debye temperature, thermal expansion coefficient, and heat capacity etc. The bonding properties are studied from the elastic quantities and electronic properties. The electronic properties are investigated, including the energy band structure, density of states, and so on. The evidence of the instability of Mo_{3}AlC_{2} and stability of Mo_{2}TiAlC_{2} are successfully obtained.

Origin of the c-axis ultraincompressibility of Mo2GaC above about 15 GPa from first principles

The mechanical properties and structural evolution of Mo2GaC are calculated by first-principles under pressure. Our results unexpectedly found that the c axis is always stiffer than a axis within 0–100 GPa. An ultraincompressibility of c axis within 15–60 GPa is observed, with a contraction of about 0.2 A, slightly larger than that of a axis (0.14 A). The abnormal expansion of c axis and the fast decrease in a axis above about 15 GPa and 70 GPa failed to induce the structural instability, whereas such behavior caused the elastic softening in many mechanical quantities. The shrinkage anomaly of c axis is closely reflected by the internal coordinate (u) shift of Mo atom as it shows three different slopes within 0–15 GPa, 20–60 GPa, and 70–100 GPa, respectively. The longest Mo-Mo bond is responsible for the unusual shrinkage of c-axis under pressure as they experience nearly identical pressure dependences, whereas the a axis presents certain response with the variation of C-Mo bond particularly at 70 GPa. The electronic properties are investigated, including the energy band and density of states, and so on. At G point of K-M line, the energy decreases at 10 GPa first and increases at 30 GPa subsequently, the critical point is at about 15 GPa, with respective values of −0.17 of 0 GPa, −0.18 of 10 GPa, −0.16 of 15 GPa, and −0.13 of 30 GPa, respectively. This alternative energy change of G point, which is the symmetry center of the rhombic parallelogram of Ga atoms and the midpoint of the two bonded Mo atoms, convincingly reveal the origin of the anomalous ultraincompressibility of c axis as the Mo-Mo bond length shrinkage has to overcome the increasing energy barrier height. The Mo-Mo bond population and the electronegativity investigations of the Mo atom further reveal the most likely origin of the ultraincompressibility of c axis. This interesting result expects further experimental confirmation as this is the first nanolaminate ceramics compound presenting quite low-pressure axial ultraincompressibility.

Magnetic moment collapse induced axial alternative compressibility of Cr2TiAlC2 at 420 GPa from first principle

The electronic structure and thermodynamical properties of Cr2TiAlC2 are studied by first principles under pressure. The obtained results observed that the ferromagnetic order is the most stable ground state and the magnetic moment will collapse at about 50 GPa. As a result, the lattice a axis becomes stiffer above about 420 GPa, ultimately presenting the same axial compressibility trends with those of nonmagnetic compounds Mo2TiAlC2 and hypothetical Cr2TiAlC2. The elastic constants and phonon dispersion curves demonstrate the structural stability during the disappearance of magnetic moment and occurrence of axial alternative compressibility. The density of states and energy band calculations confirmed the existence of magnetic moment of Cr2TiAlC2 at 0 GPa and disappearance at high pressures above 50 GPa. Evolutions of magnetic moment collapse with pressure are confirmed by a variety of properties. The obtained grüneisen parameter and thermal expansion coefficients show the maximum value among the known MAX phases, to date and to the author’s knowledge.

Phase Structures of (K0.48Na0.52)0.945 Li0.055Sb0.05Nb0.95O3 Piezoceramics

The phase structures of lead-free (K0.48Na0.52)0.945 Li0.055Sb0.05Nb0.95O3 piezoceramics are studied based on the measurements of ferroelectric and dielectric properties as well as the analyses of x-ray diffraction pattern and energy dispersive spectroscopy. The poled samples exhibit orthorhombic structure whereas the surface and interior for unpoled samples exhibit tetragonal and tetragonal-orthorhombic coexistent structures, respectively. These results are in agreement with the relative permittivity-temperature curves and demonstrate that phase transitions can be induced by Na volatilization and poling process. The remnant polarization Pr measured at 20°C increases continuously with the increase of electric held in the range of 2000–4000 V/mm. This indicates that the polymorphic structure is more beneficial to the rotation or reorientation of dipoles than either the orthorhombic or the tetragonal structure. The randomly oriented domains may be the essential reason for the continuous rotation or reorientation and not good thermal stability.

Adiabatic tunneling of Bose—Einstein condensates with modulated atom interaction in a double-well potential

We study the adiabatic tunneling of Bose—Einstein condensates in a symmetric double-well potential when the interaction strength between the atoms is modulated linearly or in a cosine periodic form. It is shown that the system evolves along a nonlinear eigenstate path. In the case of linear modulation under the adiabatic approximation conditions, the tunneling probability of the condensate atoms to the other potential well is half. However, when the system is periodically scanned in the adiabatic process, we find an interesting phenomenon. A small change in the cycle period can lead to the condensate atoms returning to the right well or tunneling to the left well. The system comes from a linear eigenstate back to a nonlinear one, which is completely different from the linear eigenstate evolution. We explain the results by using the energy level and the phase diagram.

Ground state and single vortex for Bose-Einstein condensates in anisotropic traps

For Bose-Einstein condensation of neutral atoms in anisotropic traps at zero temperature, we present simple analytical methods for computing the properties of ground state and single vortex of Bose-Einstein condensates, and compare those results to extensive numerical simulations. The critical angular velocity for production of vortices is calculated for both positive and negative scattering lengths a, and find an analytical expression for the large-N limit of the vortex critical angular velocity for a > 0, and the critical number for condensate population approaches the point of collapse for a < 0, by using approximate variational method.

Pressure-induced magnetic moment abnormal increase in Mn2FeAl and non-continuing decrease in Fe2MnAl via first principles

The magnetism of Fe2MnAl and Mn2FeAl compounds are studied by first principles. Evolutions of magnetic moment of Fe2MnAl display distinct variation trends under pressure, showing three different slopes at different pressure intervals, 0~100 GPa, 100~250 GPa, 250–400 GPa, respectively, and the moment collapses finally at 450 GPa. The magnetic moment of Mn2FeAl shows an increasing tendency below 40 GPa and decreases subsequently with pressure, and collapses ultimately at about 175 GPa. Such non-continuing decrease of Fe2MnAl originates from the unusual charge transfer of Fe and Mn and bond populations rearrangement of Fe-Fe and Mn-Fe, whereas the distinct moment evolution of Mn2FeAl is attributed to the complicated distributions of bond populations. The half-metallicity of the compounds can be maintained at low pressure, below about 100 GPa in Fe2MnAl and 50 GPa in Mn2FeAl. The magnetic moment collapse process didn’t induce volume and bond length anomalies in the two compounds, the unique anomaly is the elastic softening behaviour in elastic constant c44 and shear (G) and Young’s (E) moduli of Fe2MnAl at 270 GPa, where the second moment collapse occurs.

Ground State Properties for Bose-Condensed Gas in Anisotropic Traps

Based on the energy functional and variational method, we present a new method to investigate the ground state properties for a weakly interacting Bose-condensed gas in an anisotropic harmonic trap at zero temperature. With this method we are able to find the analytic expression of the ground-state wavefunction and to explore the relevant quantities, such as energy, chemical potential, and the aspect ratio of the velocity distribution. These results agree well with previous ground state numerical solutions of the Gross–Pitaevskii equation given by Dalfovo et al. [Phys. Rev. A 53 (1996) 2477] This new method is simple compared to other methods used to solve numerically the Gross–Pitaevskii equation, and one can obtain analytic and reliable results.

Evolution of Matter Wave Interference of Bose-Condensed Gas in a 2D Optical Lattice*

We investigate the average particle-number distribution of the atoms in the combined potential of 2D optical lattices and 3D harmonic magnetic trap based on the Gross–Pitaevskii equation. After the combined potential is switched off, and only the optical lattice is switched off, we give the analytical results of the wavefunction of the Bose-condensed gas at any time t by using a propagator method. For both disk-shaped and cigar-shaped Bose-condensed gas, we discuss the evolution process of the central and side peaks of the interference pattern.

Damping in Collapses and Revivals of Interacting Bose–Einstein Condensates

We investigate the collapses and revivals of the interacting Bose-Einstein condensate based on the coherent state description of the condensate. Our research shows that the revival time is larger than the previous predication [Phys. Rev. Lett. 77 (1996) 2158] when the high-order expansion of the chemical potential is considered. In particular, we predict an obvious damping effect in the process of collapses and revivals of the condensate.