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Search Results: 1 - 10 of 94237 matches for " Xing-Qiu Chen "
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Ab initio prediction of half-metallic properties for the ferromagnetic Heusler alloys Co$_2$MSi (M=Ti, V, Cr)
Xing-Qiu Chen,R. Podloucky,P. Rogl
Physics , 2006, DOI: 10.1063/1.2374672
Abstract: By means of density functional calculations the magnetic and electronic properties and phase stabilities of the Heusler compounds Co$_2$MSi (with M=Ti, V, Cr, Mn, Fe, Co, Ni) were investigated. Based on the calculated results we predict the ferromagnetic phases of the compounds Co$_2$TiSi, Co$_2$VSi and Co$_2$CrSi to be half-metals. Of particular interest is Co$_2$CrSi because of its high density of majority spin states at Fermi energy in combination with a reasonably high estimated Curie temperature of 747K. The compounds Co$_2$TiSi and Co$_2$VSi are thermodynamically stable, whereas Co$_2$CrSi is a metastable phase which might be stabilized by suitable experimental techniques.
Intrinsic Correlation between Hardness and Elasticity in Polycrystalline Materials and Bulk Metallic Glasses
Xing-Qiu Chen,Haiyang Niu,Dianzhong Li,Yiyi Li
Physics , 2011, DOI: 10.1016/j.intermet.2011.03.026
Abstract: Though extensively studied, hardness, defined as the resistance of a material to deformation, still remains a challenging issue for a formal theoretical description due to its inherent mechanical complexity. The widely applied Teter's empirical correlation between hardness and shear modulus has been considered to be not always valid for a large variety of materials. Here, inspired by the classical work on Pugh's modulus ratio, we develop a theoretical model which establishes a robust correlation between hardness and elasticity for a wide class of materials, including bulk metallic glasses, with results in very good agreement with experiment. The simplified form of our model also provides an unambiguous theoretical evidence for Teter's empirical correlation.
Thickness dependent structural and electronic properties of CuO adsorbed on SrTiO3(100): a hybrid density functional theory study
C. Franchini,Xing-Qiu Chen,R. Podloucky
Physics , 2010, DOI: 10.1088/0953-8984/23/4/045004
Abstract: We discuss the structural and electronic properties of tetragonal CuO grown on SrTiO3(100) by means of hybrid density functional theory. Our analysis explains the anomalously large Cu-O vertical distance observed in the experiments (~2.7 A) in terms of a peculiar frustration between two competing local Cu-O environments characterized by different in-plane and out-of-plane bond lengths and Cu electronic populations. The proper inclusion of substrate effects is crucial to understand the tetragonal expansion and to reproduce correctly the measured valence band spectrum for a CuO thickness of 3-3.5 unit cells, in agreement with the experimentally estimated thickness.
Polymeric forms of carbon in dense lithium carbide
Xing-Qiu Chen,C. L. Fu,C. Franchini
Physics , 2010, DOI: 10.1088/0953-8984/22/29/292201
Abstract: The immense interest in carbon nanomaterials continues to stimulate intense research activities aimed to realize carbon nanowires, since linear chains of carbon atoms are expected to display novel and technologically relevant optical, electrical and mechanical properties. Although various allotropes of carbon (e.g., diamond, nanotubes, graphene, etc.) are among the best known materials, it remains challenging to stabilize carbon in the one-dimensional form because of the difficulty to suitably saturate the dangling bonds of carbon. Here, we show through first-principles calculations that ordered polymeric carbon chains can be stabilized in solid Li$_2$C$_2$ under moderate pressure. This pressure-induced phase (above 5 GPa) consists of parallel arrays of twofold zigzag carbon chains embedded in lithium cages, which display a metallic character due to the formation of partially occupied carbon lone-pair states in \emph{sp}$^2$-like hybrids. It is found that this phase remains the most favorable one in a wide range of pressure. At extreme pressure (larger the 215 GPa) a structural and electronic phase transition towards an insulating single-bonded threefold-coordinated carbon network is predicted.
Effects of dilute substitutional solutes on carbon in $α$-Fe: interactions and associated carbon diffusion from first-principles calculations
Peitao Liu,Weiwei Xing,Xiyue Cheng,Dianzhong Li,Yiyi Li,Xing-Qiu Chen
Physics , 2014, DOI: 10.1103/PhysRevB.90.024103
Abstract: By means of first-principles calculations coupled with the kinetic Monte Carlo simulations, we have systematically investigated the effects of dilute substitutional solutes on the behaviors of carbon in $\alpha$-Fe. Our results uncover that: ($i$) Without the Fe vacancy the interactions between most solutes and carbon are repulsive due to the strain relief, whereas Mn has a weak attractive interaction with its nearest-neighbor carbon due to the local ferromagnetic coupling effect. ($ii$) The presence of the Fe vacancy results in attractive interactions of all the solutes with carbon. In particular, the Mn-vacancy pair shows an exceptionally large binding energy of -0.81 eV with carbon. ($iii$) The alloying addition significantly impacts the atomic-scale concentration distributions and chemical potential of carbon in the Fe matrix. Among them, Mn and Cr increase the carbon chemical potential whereas Al and Si reduce it. ($iv$) Within the dilute scale of the alloying solution, the solute concentration and temperature dependent carbon diffusivities demonstrate that Mn has a little impact on the carbon diffusion whereas Cr (Al or Si) remarkably retards the carbon diffusion. Our results provide certain implication for better understanding the experimental observations related with the carbon solubility limit, carbon micro-segregation and carbide precipitations in the ferritic steels.
A Unified Mechanism for Hydrogen Trapping at Metal Vacancies
Weiwei Xing,Xing-Qiu Chen,Gang Lu,Dianzhong Li,Yiyi Li
Physics , 2013,
Abstract: Interaction between hydrogen (H) and metals is central to many materials problems of scientific and technological importance. Chief among them is the development of H storage and H-resistant materials. H segregation or trapping at lattice defects, including vacancies, dislocations, grain boundaries, etc, plays a crucial role in determining the properties of these materials. Here, through first-principles simulations, we propose a unified mechanism involving charge transfer induced strain destabilization to understand H segregation behavior at vacancies. We discover that H prefers to occupy interstitials with high pre-existing charge densities and the availability of such interstitials sets the limit on H trapping capacity at a vacancy. Once the maximum H capacity is reached, the dominant charge donors switch from the nearest-neighbor (NN) to the next-nearest-neighbor (NNN) metal atoms. Accompanying with this long-range charge transfer, a significant reorganization energy would occur, leading to instability of the H-vacancy complex. The physical picture unveiled here appears universal across the BCC series and is believed to be relevant to other metals/defects as well. The insight gained from this study is expected to have important implications for the design of H storage and H-resistant materials.
A new polymorphic material? Structural degeneracy of ZrMn_2
Xing-Qiu Chen,W. Wolf,R. Podloucky,P. Rogl,M. Marsman
Physics , 2004, DOI: 10.1209/epl/i2004-10119-4
Abstract: Based on density functional calculations, we propose that ZrMn_2 is a polymorphic material. We predict that at low temperatures the cubic C15, and the hexagonal C14 and C36 structures of the Laves phase compound ZrMn_2 are nearly equally stable within 0.3 kJmol^{-1} or 30 K. This degeneracy occurs when the Mn atoms magnetize spontaneously in a ferromagnetic arrangement forming the states of lowest energy. From the temperature dependent free energies at T approx 160K we predict a transition from the most stable C15 to the C14 structure, which is the experimentally observed structure at elevated temperatures.
Hardness of T-carbon: Density functional theory calculations
Xing-Qiu Chen,Haiyang Niu,Cesare Franchini,Dianzhong Li,Yiyi Li
Physics , 2011, DOI: 10.1103/PhysRevB.84.121405
Abstract: We revisit and interpret the mechanical properties of the recently proposed allotrope of carbon, T-carbon [Sheng \emph{et al.}, Phys. Rev. Lett., \textbf{106}, 155703 (2011)], using density functional theory in combination with different empirical hardness models. In contrast with the early estimation based on the Gao's model, which attributes to T-carbon an high Vickers hardness of 61 GPa comparable to that of superhard cubic boron nitride (\emph{c}-BN), we find that T-carbon is not a superhard material, since its Vickers hardenss does not exceed 10 GPa. Besides providing clear evidence for the absence of superhardenss in T-carbon, we discuss the physical reasons behind the failure of Gao's and \v{S}im$\rm\mathring{u}$nek and Vack\'a\v{r}'s (SV) models in predicting the hardness of T-carbon, residing on their improper treatment of the highly anisotropic distribution of quasi-\emph{sp}$^3$-like C-C hybrids. A possible remedy to the Gao and SV models based on the concept of superatom is suggest, which indeed yields a Vickers hardness of about 8 GPa.
Families of superhard crystalline carbon allotropes induced via cold-compressed graphite and nanotubes
Haiyang Niu,Xing-Qiu Chen,Shibing Wang,Dianzhong Li,Wendy L. Mao,Yiyi Li
Physics , 2012, DOI: 10.1103/PhysRevLett.108.135501
Abstract: We report a general scheme to systematically construct two classes of structural families of superhard sp3 carbon allotropes of cold compressed graphite through the topological analysis of odd 5+7 or even 4+8 membered carbon rings stemmed from the stacking of zigzag and armchair chains. Our results show that the previously proposed M, bct-C4, W and Z allotropes belong to our currently proposed families and that depending on the topological arrangement of the native carbon rings numerous other members are found that can help us understand the structural phase transformation of cold-compressed graphite and carbon nanotubes (CNTs). In particular, we predict the existence of two simple allotropes, R- and P-carbon, which match well the experimental X-ray diffraction patterns of cold-compressed graphite and CNTs, respectively, display a transparent wide-gap insulator ground state and possess a large Vickers hardness comparable to diamond.
Electronic features around Fermi level correlating to occurrence of magnetism or superconductivity in Laves-phase intermetallic compounds
Xing-Qiu Chen,Shu-Lan Wang,Xue-Yong Ding,Xiang-Xun Xue
Physics , 2004,
Abstract: Based on density functional calculations, the relationship between magnetism or superconductivity and electronic states around Fermi level were derived, and the location of the Fermi level in nonmagnetic "form" of Laves-phase compounds is very sensitive to determine the presence of nonmagnetism, or ferromagnetism, or antiferromagnetism, or superconductivity. The Fermi level at the nonbonding and antibonding regions corresponds for the nonmagnetism and magnetism, respectively, whereas at bonding region with responsibility for superconductivity. This rules will be very useful and convenient to search the new magnetic and superconductive materials.
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