Liu Ri-Ping

First-principles study on the elastic properties of platinum nitride

Elastic properties of platinum nitride (PtN) are studied by first-principles calculations with the fully relativistic full potential linearized augmented plane-wave (LAPW) method, the plane-wave ultrasoft pseudopotential (PW-PP) and the projector-augmented wave (PAW) methods. The results reveal that: (1) the scalar relativistic scheme is sufficient to treat the valence electronic structure, i.e. the spin-orbit effect has little effect on the bulk modulus value of platinum nitride; (2) the all-electron full potential method is no more accurate than the pseudopotential and PAW-based methods when calculating the lattice constant and bulk modulus properties of the platinum nitride; (3) platinum nitride in zinc-blende structure is unstable and its crystal structure is still an open problem.

First-Principles Study of Structural Stabilities, Electronic and Optical Properties of SrF2 under High Pressure

An investigation of structural stabilities, electronic and optical properties of SrF2 under high pressure is conducted using a first-principles calculation based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. Our results predict that the second high-pressure phase of SrF2 is of a Ni2In-type structure, and demonstrate that the sequence of the pressure-induced phase transition of SrF2 is the fluorite structure (Fm3m) to the PbCl2-type structure (Pnma), and to the Ni2In-type phase (P63/mmc). The first and second phase transition pressures are 5.77 and 45.58 GPa, respectively. The energy gap increases initially with pressure in the Fm3m, and begins to decrease in the Pnma phases at 30 GPa. The band gap overlap metallization does not occur up to 210 GPa. The pressure effect on the optical properties is discussed.

Ab Initio Comparative Study of Zincblende and Wurtzite ZnO

By employing the first-principles pseudopotential plane-wave method, the physical properties of zincblende ZnO are investigated in comparison with those of the common wurtzite structure. Zincblende ZnO is predicted to be a direct gap semiconductor. Compared to the wurtzite structure, the zincblende ZnO is characterized by smaller bandgap and pressure coefficient, larger electron effective mass, increasing static dielectric constants and more covalent bonding. Furthermore, the optical properties including dielectric function and energy loss function of zincblende ZnO were obtained and analysed with some features. These aspects reveal promising applications of zincblende ZnO in optoelectronic devices.

Thermodynamic analyses of the solid-liquid interface and growth mode transition in undercooled melts

Free energy change for atoms transferred from liquid on to liquid-solid interface is calculated according to the structural model proposed by Jackson. Relationship among the change in free energy, the fraction of sites on the interface occupied by atoms and the interfacial undercooling is presented. This relationship can be used to judge the possible state that an interface may take, and to predict the corresponding crystal growth mode. For silicon and germanium, the experimentally observed growth mode transition from lateral growth at small undercooling to continuous growth at large undercooling is hardly to be explained by this thermodynamic calculation, which implies that the transition is possibly caused by some dynamic reasons. For nickel, crystallization is carried out only by the continuous mode, which is consistent with the experimental observations.

Compression Behaviour of Ni77P23 Amorphous Alloy up to 30.5 GPa

The compression behaviour of Ni77P23 amorphous alloy is investigated at room temperature in a diamond-anvil cell instrument using in-situ high pressure energy dispersive x-ray diffraction with a synchrotron radiation source. The equation of state is determined by fitting the experimental data according to the Birch–Murnaghan equation. It is found that the structure of Ni77P23 amorphous alloy is stable under pressures up to 30.5 GPa. Within the pressure range from zero to the experimental one, the pressure-induced structural relaxation is reversible.

Formation and Compression Behavior of Two-Phase Bulk Metallic Glasses with a Minor Addition of Aluminum

A remarkable enhancement in room-temperature compressive deformability is realized by the minor-addition of 1.5 at.% Al in ZrTi-based bulk metallic glass. Two amorphous phases are observed by transmission electron microscopy in the Al-containing alloys and this explains the improvement of compression deformability The studies suggest that phase separation might occur in glass forming alloys with a negative enthalpy of mixing.

Effect of Yttrium Addition on Glass Forming Ability of ZrCuAlSi Alloy

The effect of yttrium addition on glass formation of a ZrCuAlSi alloy is investigated. The maximum diameter 8mm of the glassy rods for (Zr46.3Cu43.3Al8.9Si1.5)100−xYx alloy with x = 2.5 is obtained by copper mould casting. Apparent enhancement of the glass formation ability is found with addition of yttrium, mainly due to the purification of the alloy melt and the suppression of formation of the primary phases by yttrium.

In situ X-ray diffraction investigation of compression behavior in Gd40Y16Al24Co20 bulk metallic glass under high pressure with synchrotron radiation

The compression behavior of the heavy RE-based BMG Gd40Y16Al24Co20 under high pressure has been investigated by in situ high pressure angle dispersive X-ray diffraction measurements using synchrotron radiation in the pressure range of 0~33.42 GPa at room temperature. By fitting the static equation of state at room temperature, we find the value of bulk modulus B is 61.27±4 GPa which is in good agreement with the experimental study by pulse-echo techniques of 58 GPa. The results show that the amorphous structure in the heavy RE-based BMG Gd40Y16Al24Co20 keeps quite stable up to 33.42 GPa although its compressibility is as large as about 33%. The coexistence of normal local structure similar to that of other BMGs and covalent bond structure similar to those of oxide glasses may be the reason for the anomalous property under high pressure of the Gd40Y16Al24Co20 BMG.

Undercooling and Unidirectional Solidification of CuNi Alloy Melts

Cylinder-shaped Cu80 Ni20 alloy melt is undercooled and solidified by the combination of the electromagnetic levitation technique and the flux treatment method. Nearly constant temperature gradient of 8-10K/cm is realized for the cylindrical melts with different undercooling levels at the bottom ends. The experimental results reveal that with the increase of the undercooling of the melts from 35 to 220K, the microstructures undergo transition from coarse dendrites to granular grains, unidirectional dendrites, and finally to equiaxed grains.

Undercooling and solidification of Ni77P23 alloy in a 52-m drop tube

This paper applies techniques of containerless processing, drop tube and glass fluxing, to undercool and solidify Ni77P23 alloys. Different diameter spheres were collected at the bottom of a 52-m long drop tube. Both crystalline and amorphous phase were formed in various size specimens due to the different cooling rate. The variation of partial undercooling with bulk undercooling is calculated for the Ni77P23 alloys. The deep undercooling and rapid solidification behaviour of Ni77P23 melts has been analysed with respect to microstructure formation and transition during fluxing and 52-m drop process of undercooled melts.