Thermodynamically Revealing the Essence of Order and Disorder Structures in Layered Cathode Materials

Layered transition metal(TM) oxides are one of the most widely used cathode materials in lithium-ion batteries. The atomic configuration in TM layer of these materials is often known to be random when multiple TM elements co-exist in the layer(e.g. Ni, Co and Mn). By contrast, the configuration tends to be ordered if the elements are Li and Mn. Here, by using special quasi-random structures(SQS) algorithm, the essential reasons of the ordering in a promising Li-rich Mn-based cathode material Li2MnO3 are investigated. The difference of internal energy and entropy between ordered and disordered materials is calculated. As a result, based on the Gibbs free energy, it is found that Li2MnO3 should have an ordered structure in TM layer. In comparison, structures with Ni-Mn ratio of 2:1 are predicted to have a disordered TM layer, because the entropy terms have larger impact on the structural ordering than internal energy terms.

Editorial: Special subject on the mechanical behavior of thermal protection materials and structures

The thermal protection materials and structures are widely used in hypersonic vehicles for the purpose of thermal insulation, and their mechanical behavior is one of the key issues in design and manufacture of hypersonic vehicles. It is our great pleasure to present the seven papers in this special subject of Theoretical ＆ Applied Mechanics Letters （TAML） and introduce the recent progresses on the mechanical behavior of thermal protection materials and structures by the authors.

Role of Ordering Energy in Formation of Grain Structure and Special Boundaries Spectrum in Ordered Alloys with L12 Superstructure

It was revealed that an average energy of special boundaries is proportional to APB energy in the alloys with the L12 superstructure. This fact proves the appearance of the GAPBs in the planes of location of special boundaries in coincidence sites of ordered alloys. It was determined that the more energy of special boundaries in ordered alloys, the more energy of complex stacking fault. There is a correlation between the distribution of special boundaries as a function its relative energy and ordering energy: the more ordering energy, the more degree of washed away of distribution. The correlation between average relative energy of special boundaries and ordering energy was detected: the more ordering energy, the more average energy of special boundaries. The reverse dependence between ordering energy and average number of special boundaries in grains limited by boundaries of general type was discovered.

On Speciality Structure for Musical Education in Colleges

In general, the overall goals for musical education in colleges include but are not limited to, to make the students become talents with ability to adapt specialized requirements by state, capacity to perform with artistic doctrines, capability to solve problems in teaching and research, ability to adapt to reform in musical education at schools, and ability to promote music in society.Based on examination of history of musical education, and reference by contemporary authors, this paper intends to elaborate basic speciality structure for musical education students by approaches of analysis, deduction and induction and so on and so forth. The paper mainly focus on the necessity, importance, practical nature and relevance. Particular attention has been paid to model called ＂speciality plus versatility＂ based on advice from students, schools and society as well.

Carbon-Based MOF Derivatives:Emerging Efficient Electromagnetic Wave Absorption Agents

To tackle the aggravating electromagnetic wave(EMW)pollution issues,high-efficiency EMW absorption materials are urgently explored.Metal-organic framework(MOF)derivatives have been intensively investigated for EMW absorption due to the distinctive components and structures,which is expected to satisfy diverse application requirements.The extensive developments on MOF derivatives demonstrate its significantly important role in this research area.Particularly,MOF derivatives deliver huge performance superiorities in light weight,broad bandwidth,and robust loss capacity,which are attributed to the outstanding impedance matching,multiple attenuation mechanisms,and destructive interference effect.Herein,we summarized the relevant theories and evaluation methods,and categorized the state-of-the-art research progresses on MOF derivatives in EMW absorption field.In spite of lots of challenges to face,MOF derivatives have illuminated infinite potentials for further development as EMW absorption materials.

First-principles study of structural, elastic, and thermodynamic properties of ZrHf alloy

Structural parameters, elastic constants, and thermodynamic properties of ordered and disordered solid solutions of ZrHf alloys are investigated through first-principles calculations based on density-functional theory （DFF）. The special quasi-random structure （SQS） method is used to model the disordered phase as a single unit cell, and two lamella structures are generated to model the ordered alloys. Small strains are applied to the unit cells to measure the elastic behavior and mechanical stability of ZrHf alloys and to obtain the independent elastic constants by the stress-strain relationship. Phonon dispersions and phonon density of states are presented to verify the thermodynamic stability of the considered phases. Our results show that both the ordered and disordered phases of ZrHf alloys are structurally stable. Based on the obtained phonon frequencies, thermodynamic properties, including Gibbs free energy, entropy, and heat capacity, are predicted within the quasi-harmonic approximation. It is verified that there are no obvious differences in energy between ordered and disordered phases over a wide temperature range.

Chinese Semantic Parsing Based on Feature Structure with Recursive Directed Graph

It is difficult to analyze semantic relations automatically, especially the semantic relations of Chinese special sentence patterns. In this paper, we apply a novel model feature structure to represent Chinese semantic relations, which is formalized as ＂recursive directed graph＂. We focus on Chinese special sentence patterns, including the complex noun phrase, verb-complement structure, pivotal sentences, serial verb sentence and subject-predicate predicate sentence. Feature structure facilitates a richer Chinese semantic information extraction when compared with dependency structure. The results show that using recursive directed graph is more suitable for extracting Chinese complex semantic relations.

Extension formulae on almost complex manifolds

We give the extension formulae on almost complex manifolds and give decompositions of the extension formulae.As applications,we study(n,0)-forms,the(n,0)-Dolbeault cohomology group and(n,q)-forms on almost complex manifolds.

Site Occupation of Nb in γ-TiAI:Beyond the Point Defect Gas Approximation

Microalloying is an effective approach to improve the mechanical properties of γ-TiAl intermetallic compound.Knowledge about the site occupancy of the ternary alloying element in the crystal lattice ofγ-TiAl is highly demanded in order to understand the physics underlying the alloying effect.Previous first-principle methods-based thermodynamic models for the determination of the site occupancy were based on the point defect gas approximation with the interaction between the point defects neglected.In the present work,we include the point defect interaction energy in the thermodynamic model,which allows us to predict the site occupancy of the ternary alloying element inγ-TiAl beyond the point defect gas approximation.The model is applied to theγ-TiAl-Nb alloy.We show that,at low temperature,the site occupancy of Nb atoms depends on the composition of the alloy:Nb atoms occupy the A1 sublattice for the Ti-rich alloy but occupy Ti sublattice for the Al-rich alloy.The fraction of Nb atoms occupying A1 sublattice in the Ti-rich alloy decreases drastically,whereas the fraction of Nb atoms on the Ti sublattice in the Al-rich alloy decreases slightly with increasing temperature.At high temperature,Nb atoms occupy dominantly the Ti sublattice for both the Ti-rich and Al-rich alloys.The interaction between the point defects makes the Ti sublattice more favorable for the Nb atoms to occupy.