Tuning Martensitic Phase Transition by Non-Magnetic Atom Vacancy in MnCoGe Alloys and Related Giant Magnetocaloric Effect

The effects of non-magnetic atom vacancy on structural, martensitic phase transitions and the corresponding magnetocMoric effect in MnCoGel-x alloys are investigated using x-ray diffraction and magnetic measurements. The introduction of non-magnetic atom vacancy leads to the decrease of the martensitic transition temperature and realizes a temperature window where magnetic and martensitic phase transitions can be tuned together. Moreover, the giant magnetocaloric effect accompanied with the coupled magnetic-structural transition is ob- tained. It is observed that the peak values of magnetic entropy change of MnCoGeo.97 are about -13.9, -35.1 and -47.4J.kg-1K-1 for △H = 2, 5, 7T, respectively.

Curvature and Size Effects on Reactivities of Mono-to Octa-vacancies in a(5,5) Single-walled Carbon Nanotube

Defect curvature was developed based on our previously proposed direction curvature theory. Defect curvature, as a universal criterion, was used to identify vacancy formation energies E_f of mono-vacancies to octa-vacancies in a（5,5） tube. An ab initio calculation results showed that E_f decreased with increasing the defect curvature K_（V_s）（s = 1~8）. The structures with removed carbon atoms along zigzag chain or the tubular axis were the most stable in each kind of Vs, because their corresponding K_（V_s） was the largest. In addition, local product structures disturbed the variation rule of E_f as K_（V_s）. There was an odd-even oscillation rule in the smallest E_f among each kind of Vs as the s value and vacancies V2, V4 and V6 were more stable. The stabilities of the related vacancy structures were confirmed by two dissociation processes.

Layered double hydroxides with atomic-scale defects for superior electrocatalysis

Atomic composition tuning and defect engineering are effective strategies to enhance the catalytic performance of multicomponent catalysts by improving the synergetic effect; however, it remains challenging to dramatically tune the active sites on mulficomponent materials through simultaneous defect engineering at the atomic scale because of the similarities of the local environment. Herein, using the oxygen evolution reaction （OER） as a probe reaction, we deliberately introduced base-soluble Zn（II） or AI（III） sites into NiFe layered double hydroxides （LDHs）, which are one of the best OER catalysts. Then, the Zn（II） or AI（III） sites were selectively etched to create atomic M（I0/M（IIo defects, which dramatically enhanced the OER activity. At a current density of 20 mA.cm-2, only 200 mV overpotential was required to generate M（II） defect-rich NiFe LDHs, which is the best NiFe-based OER catalyst reported to date. Density functional theory （DFT） calculations revealed that the creation of dangling Ni-Fe sites （i.e., unsaturated coordinated Ni-Fe sites） by defect engineering of a Ni-O-Fe site at the atomic scale efficiently lowers the Gibbs free energy of the oxygen evolution process. This defect engineering strategy provides new insights into catalysts at the atomic scale and should be beneficial for the design of a variety of catalysts.

Colossal structural distortion and interlayer-coupling suppression in a van der Waals crystal induced by atomic vacancies

The interlayer coupling in van der Waals(vdW)crystals has substantial effects on the performance of materials.However,an indepth understanding of the microscopic mechanism on the defect-modulated interlayer coupling is often elusive,owing partly to the challenge of atomic-scale characterization.Here we report the native Se-vacancies in a charge-density-wave metal 2HNbSe2,as well as their influence on the local atomic configurations and interlayer coupling.Our low-temperature scanning tunneling microscopy(STM)measurements,complemented by density functional theory calculations,indicate that the Sevacancies in few-layer NbSe2 can generate obvious atomic distortions due to the Jahn-Teller effect,thus breaking the rotational symmetry on the nanoscale.Moreover,these vacancies can locally generate an in-gap state in single-layer NbSe2,and more importantly,lead to a colossal suppression of interlayer coupling in the bilayer system.Our results provide clear structural and electronic fingerprints around the vacancies in vdW crystals,paving the way for developing functional vdW devices.

Investigating molecular orbitals with submolecular precision on pristine sites and single atomic vacancies of monolayer h-BN

Understanding the influence of adsorption sites to the electronic properties of adsorbed molecules on two-dimensional(2D)ultrathin insulator is of essential importance for future organic-inorganic hybrid nanodevices.Here,the adsorption and electronic states of manganese phthalocyanine(MnPc)on a single layer of hexagonal boron nitride(h-BN)have been comprehensively studied by low-temperature scanning tunneling microscopy/spectroscopy and tight binding calculations.The frontier orbitals of the MnPc can change drastically by reversible manipulation of individual MnPc molecules onto and away from the single atomic vacancies at the h-BN surface.Particularly,the change of the molecular electronic configuration can be controlled depending on whether the atomic vacancy is below the metal center or the ligand of the MnPc.These findings give new insight into defect-engineering of the organic-inorganic hybrid nanodevices down to submolecular level.

A Concordant Shift Model for Flow in Bulk Metallic Glasses

The homogeneous plastic flow in bulk metallic glasses （BMGs） must be elucidated by an appropriate atomistic mechanism. It is proposed that a so-called concordant shifting model, based on rearrangements of five-atom subclusters, can describe the plastic strain behaviour of BMGs in a temperature range from room temperature to the supercooled liquid region. To confirm the effectiveness of the atomic concordant shifting model, a comparative investigation between the vacancy/atom model and the concordant shifting model is carried out based on the estimation of the strain rate deduced from two models. Our findings suggest that the atomic concordant shifting model rather than the vacancy/atom exchange model can well predict the large strain rate in the superplasticity of BMGs.