Phase transitions in ferromagnetic Ni2+x Mn1−x Ga alloys with regard for the modulation order parameter

The phase diagram of ferromagnetic alloys Ni_2+x Mn_1?x Ga is reconstructed on the basis of temperature dependences of the resistance. It is seen from this diagram that for small x, structural transitions from the cubic to the tetragonal phase are preceded by structural transformations in the cubic phase. In the framework of the phenomenological Landau theory of phase transitions, phase diagrams of the structural and magnetic phase transitions in these alloys are analyzed with regard for the modulation order parameter. It is shown that premartensitic and postmartensitic phase transitions related to the appearance of the modulated structure can occur along with martensitic transformations. The strain and modulation order parameters substantially affect the magnetic phase transitions via the interaction with the magnetic order parameter.     

Expanding the thermodynamical potential and analysis of the possible phase diagram of deconfinement in the FL model

Deconfinement phase transition is studied in the FL model at finite temperature and chemical potential. At MFT approximation, phase transition can only be first order in the whole μ-T phase plane. Using a Landau expansion, we further study the phase transition order and the possible phase diagram of deconfinement. We discuss the possibilities of second order phase transitions in the FL model. From our analysis, if the cubic term in the Landau expansion could be cancelled by the higher order fluctuations, second order phase transition may occur. By an ansatz of the Landau parameters, we obtain a possible phase diagram with both the first and second order phase transitions, including the tri-critical point which is similar to that of the chiral phase transition.     

单轴应变条件下Fe从α到ε结构相变机制的第一性原理计算

采用基于密度泛函理论的平面波赝势方法,研究了沿［001］方向单轴应变条件下Fe从体心立方结构(bcc,α相)到六角密排结构(hcp,ε相)相变的临界压力、相变路径、相变势垒以及相变过程中原子磁性的变化.结果发现:单轴应变条件下Fe从α到ε结构的相变路径与以前理论计算模拟给出的静水压力条件下的相变路径明显不同;原子磁矩沿着相变路径突然降低,同时伴随着能量和体积的突然变化,是典型的一阶磁性相转变,表明原子磁性的丧失导致了bcc结构不稳定而向hcp结构转变.对单轴应变下吉布斯自由能的计算表明,相变势垒随着单轴应 关键词： 相变 单轴应变 第一性原理 铁     

Boron nitride phase diagram. State of the art

Abstract

From recent experimental data on BN thermodynamic propeties, the equilibrium phase diagram for boron nitride has been plotted, which differs from the generally accepted Bundy-Wentorfs one. At atmospheric pressure cubic boron niride has been shown to be a thermodynamically stable modification up to temperatures of 1600 K, which drastically changes the established notions of BN polymorphism, based on assumed analogy of phase diagrams for carbon and boron nitride. These studies have shown that according to the proposed equilibrium phase diagram the threshold pressure of cBN crystallization can be reduced from 4 down to 2 GPa with the supercritical fluids present, which opens new fields for developing methods for cBN low-pressure synthesis.     

High pressure phase diagram and phase transition kinetics of PbSe

Abstract

The cubic to orthorhombic transition in PbSe is investigated by electrical resistivity measurements up to 7 GPa and for temperatures between 20 °C and 300 °C. The phase diagram is constructed and the kinetics of the transition is discussed.     

Heusler合金Mn2 NiAl的电子结构和磁性对四方畸变的响应及其压力响应

运用基于密度泛函理论的第一性原理的投影缀加波方法,对Hg₂CuTi型Mn₂NiAl在由立方结构至四方结构的畸变过程中电子结构和磁性的变化规律及其对压力响应的规律进行了研究.研究发现:在由奥氏体相到马氏体相的相变中,由于Ni-Mn(A)原子间距的减小而使得杂化程度增强,导致占据态的态密度向低能区域移动,体系的能量降低,致使在马氏体相中的稳定性增大;在从奥氏体相到马氏体相的相变中,能带变宽,成键作用加强,从而在马氏体相中的稳定性增大;在四方畸变过程中,总磁矩的变化主要来源于Ni原子磁矩的变化;计算得到Mn₂NiAl的零压体积弹性模量为125.69 GPa,其抗压缩性比其他常见的Heusler型合金弱. 关键词： 第一性原理 电子结构 磁性 四方畸变     

Influence of atomic size mismatch on binary alloy phase diagrams

Abstract

The aim of this paper is to investigate the consequences of atomic size mismatch on the thermodynamics and the topology of binary phase diagrams of face centred cubic alloys. Simple pairwise interatomic potentials with few controlling parameters are used to identify general tendencies. Thermodynamic states are computed by Monte Carlo simulations on a non-rigid lattice. A special attention has been paid to the comparison between calculations in the canonical ensemble, where composition–temperature phase diagrams are determined through van der Waals loops, and in the grand canonical ensemble, where phase diagrams are computed using an interface migration technique. It is shown that these two procedures lead essentially to the same incoherent phase diagram. In the case of phase separating systems, we argue that the introduction of a size mismatch leads to a shrinkage of the solid solution domain and that the asymmetry of the miscibility gap is essentially controlled by the anharmonicity of the heteroatomic potential. Finally, in the case of ordering systems, we show that the asymmetry of the phase diagram may be due to the anharmonicity of the pair potentials or to the differences between their curvatures, the former effect being dominant if the atomic size mismatch is large.     

应力诱发NiAl单晶马氏体相变的分子动力学模拟

利用嵌入原子势（EAM）,对NiAl单晶在外应力作用下的动态拉伸过程进行了分子动力学模拟.应力-应变曲线分析以及原子构型分析表明外应力诱发NiAl合金发生了马氏体相变,原子结构由B2相转变为L1₀相.通过研究原子构型的演化过程,发现马氏体相变是通过多个{110}孪晶面的扩展和湮灭作用来完成的.同时探讨了马氏体相变的微观机理. 关键词： 马氏体相变 NiAl 分子动力学模拟     

Phase Diagram of XY Model with Nematic Coupling on the Simple Cubic Lattice

Using cluster Monte Carlo method,we numerically investigate the criticality in the XY model with nematic coupling on the simple cubic lattice.We determine critical lines belong to the three-dimensional XY universality class in variable of θ(2θ) between the XY-ferromagnetic(nematic) and disordered states.Furthermore,the phase transition between the XY-ferromagnetic and the nematic states is found to be in the three-dimensional Ising universality class.The critical points are determined from the intersections of Binder ratios for various system sizes.With two sets of critical points obtained,we finally construct the phase diagram on the-J plane.     

Machine learning phase transitions of the three-dimensional Ising universality class

Exploration of the QCD phase diagram and critical point is one of the main goals in current relativistic heavy-ion collisions. The QCD critical point is expected to belong to a three-dimensional (3D) Ising universality class. Machine learning techniques are found to be powerful in distinguishing different phases of matter and provide a new way to study the phase diagram. We investigate phase transitions in the 3D cubic Ising model using supervised learning methods. It is found that a 3D convolutional neural network can be trained to effectively predict physical quantities in different spin configurations. With a uniform neural network architecture, it can encode phases of matter and identify both second- and first-order phase transitions. The important features that discriminate different phases in the classification processes are investigated. These findings can help study and understand QCD phase transitions in relativistic heavy-ion collisions.     

Fe and Co selective substitution in Ni2MnGa: Effect of magnetism on relative phase stability

We studied the effect of selective substitution in Fe and Co 3d elements on the structural and magnetic phase transitions in the prototypical magnetic shape memory alloy Ni–Mn–Ga. We determined the phase diagram for each elemental doping substitution by means of calorimetry and ac susceptibility measurements. An effort was made to substitute each constituent element by the same amounts of doping and to study the role of parameters other than electronic concentration in controlling phase stability. Specifically, selective doping with atoms of similar atomic radii but different magnetic properties allowed us to investigate the role of magnetic interactions on the relative phase stability of the ternary compound. We determined the entropy change associated with the martensitic transition for each quaternary alloy to obtain further information on the effect of magnetism on the relative stability of the involved phases exhibited by these compounds.     

Martensitic transformation in Cu-doped NiMnGa magnetic shape memory alloys

This paper studies the martensitic transformation in the Cu-doped NiMnGa alloys. The orthorhombic martensite transforms to L2₁ cubic austenite by Cu substituting for Ni in the Ni_50-xCu_xMn₃₁Ga₁₉ (x=2--10) alloys, the martensitic transformation temperature decreases significantly with the rate of 40 K per Cu atom addition. The variation of the Fermi sphere radius (k_F) is applied to evaluate the change of the martensitic transformation temperature. The increase of k_F leads to the increase of the martensitic transformation temperature.     

Electronic structures and magnetisms of the Co_2TiSb_(1-x)Sn_x(x= 0, 0.25, 0.5) Heusler alloys: A theoretical study of the shape-memory behavior

The total energy, electronic structures, and magnetisms of the Al Cu2Mn-type Co2TiSb1-xSnx(x = 0, 0.25, 0.5) with the different lattice parameter ratios of c/a are studied by using the first-principles calculations. It is found that the phase transformation from the cubic to the tetragonal structure lowers the total energy, indicating that the martensitic phase is more stable and that a phase transition from austenite to martensite may happen at a lower temperature. Thus, a ferromagnetic shape memory effect can be expected to occur in these alloys. The Al Cu2Mn-type Co2TiSb1-xSnx(x = 0, 0.25, 0.5) alloys are weak ferrimagnets in the austenitic phase and martensitic phase.     

A phase field model for the formation and evolution of martensitic laminate microstructure at finite strains

The extraordinary properties of shape-memory alloys stem from the formation and evolution of their complex microstructure. At lower temperatures, this microstructure typically consists of martensitic laminates with coherent twin boundaries. We suggest a variational-based phase field model at finite strains for the formation and dissipative evolution of such two-variant martensitic twinned laminate microstructures. The starting point is a geometric discussion of the link between sharp interface topologies and their regularisation, which is connected to the notion of Γ-convergence. To model the energy storage in the two-phase laminates, we propose an interface energy that is coherence-dependent and a bulk energy that vanishes in the interface region, thus allowing for a clear separation of the two contributions. The dissipation related to phase transformation is modelled by use of a dissipation potential that leads to a Ginzburg–Landau type evolution equation for the phase field. We construct distinct rate-type continuous and finite-step-sized incremental variational principles for the proposed dissipative material and demonstrate its modelling capabilities by means of finite element simulations of laminate formation and evolution in martensitic CuAlNi.     

A Ginzburg-Landau Theory For Ni-Mn-Ga

We present an effective Ginzburg-Landau theory for ferromagnetic cubic Ni-Mn-Ga in which structural and magnetic phase transitions take place. The general problem of a cubic ferromagnet is taken into account by fitting the parameters of the Ginzburg-Landau functional to experimental data. This enables us to obtain a realistic phase diagram for Ni-Mn-Ga.     

Cu掺杂对TiNi合金马氏体相变路径影响的第一性原理研究

不同浓度的Cu元素掺杂会极大地影响TiNi二元合金的物理性质和相变行为.为了解释其中的物理机制,本文通过第一性原理计算,对TiNi和Ti_(50)Ni_(25)Cu_(25)的相变机制和相稳定性进行了计算和讨论.通过计算Cu掺杂前后立方相到正交相、再到单斜相过程中的相变路径和相变势垒,解释了Cu掺杂对二元合金TiNi相变过程的影响.计算结果表明:TiNi合金的正交相和单斜相之间存在一个大小为1.6meV的相变势垒;而对于Ti_(50)Ni_(25)Cu_(25),这两个相之间的相变势垒大小至少为10.3meV,如此大的一个相变势垒意味着Ti_(50)Ni_(25)Cu_(25)合金的正交相很难跨过势垒相变到单斜相.     

Ni4Ti3沉淀相对NiTi形状记忆合金相变行为的影响

采用第二近邻修正型嵌入原子势的分子动力学方法,建立了共格沉淀相与半共格沉淀相块状/柱状模型,模拟了温度诱发相变和应力诱发相变,分析了Ni₄Ti₃沉淀相对Ni Ti形状记忆合金相变行为的影响．结果表明,Ni₄Ti₃沉淀相本征应变诱发的弹性应力场对相变中马氏体变体类型、形核位置、分布等有重要影响.在温度诱发相变时,共格沉淀相促进部分马氏体变体的形核生长,能显著提高Ni Ti超弹性形状记忆合金的马氏体相变开始温度;在应力诱发相变时,Ni₄Ti₃沉淀相使马氏体早于无沉淀相区域形核,导致了相变应力降低、抑制了马氏体解孪,减小了应力-应变曲线的滞回环.     

Shock metamorphism of the graphite quasimonocrystal

Abstract

Micro structure examination of graphite quasimonocrystal recovered after dynamic loading to pressure of 35-45 GPa was carried out. Only a small amount of cubic diamond and recrystalized graphite was detected. Most of the graphite (～80 vol.%) remained in initial high orientation, but transformed to fine, grained phase with crystalite size 0.1-1 microns. Relaxation time of the transformation (～ 10 ns) and the degree of the transformation (～ 70-80 vol.%) were determined by means of measurements of the electrical resistivity during loading up to 26 GPa and following computer simulation of the results. We proposed that two simultaneous processes take place at pressures higher than 20 GPa: i) relatively slow diffusive graphite to diamond transformation localized in the zones with defect structure: ii) highly oriented graphite transforms to a diamond like phase with density of about 3.2 g/cm³ at zero pressure. This, transformation has fast, martensitic kinetics and is reversible.     

CoNiZ系列合金的结构和马氏体相变性质

利用X射线衍射研究了CoNiZ(Z＝Si，Sb，Sn，Ga 等)合金在不同热处理条件下的相组成.当Z元素为Sn，Sb时，材料是完全的B2结构；但Z为Si时，材料变成面心立方的γ相.形成B2还是γ相由电子浓度和原子尺寸效应两种因素共同决定.而CoNiGa的研究结果表明，在合金中除了形成B2结构的同时还容易形成γ相，常表现出两相共存的特性.对材料进行不同方式的热处理可以使合金中两相的含量有所消长,γ相含量的多少对CoNiGa合金的马氏体相变有很大的影响.分析指出，两相共存及其所带来的物性变化是CoNiGa铁磁性形状记忆合金非常有利用价值的物理性质. 关键词： Heusler合金 马氏体相变 γ相