Quantum dissociation of an edge of a Luttinger liquid

In a Luttinger liquid phase of one-dimensional molecular matter the strength of zero-point motion can be characterized by dimensionless De Boer's number quantifying the interplay of quantum fluctuations and two-body interactions. Selecting the latter in the Morse form we show that dissociation of the Luttinger liquid is a process initiated at the system edge. The latter becomes unstable against quantum fluctuations at a value of De Boer's number which is smaller than that of the bulk instability which parallels the classical phenomenon of surface melting.     

纳米团簇熔化过程的分子动力学模拟

本文采用分子动力学结合嵌入原子多体势,模拟了不同半径的Ni纳米团簇的升温熔化过程,研究团簇尺寸对熔点和表面能的影响.模拟结果表明:团簇的熔点显著低于体材料的熔点.团簇熔化的过程首先是在团簇的表面出现预熔,然后向团簇内部扩展,直到整个团簇完全熔为液态.在模拟的纳米尺度范围内,团簇的熔点与团簇尺寸基本成线性关系.团簇的表面能随着团簇尺寸的增大而减小,而且表面能均高于体材料的表面能.     

High-temperature morphology of stepped gold surfaces

Molecular dynamics simulations with a classical many-body potential are used to study the high-temperature stability of stepped non-melting metal surfaces. We have studied in particular the Au(111) vicinal surfaces in the (M + 1,M− 1,M) family and the Au(100) vicinals in the (M,1,1) family. Some vicinal orientations close to the non-melting Au(111) surface become unstable close to the bulk melting temperature and facet into a mixture of crystalline (111) regions and localized surface-melted regions. On the contrary, we do not find high-temperature faceting for vicinals close to Au(100), also a non-melting surface. These (100) vicinal surfaces gradually disorder with disappearance of individual steps well below the bulk melting temperature. We have also studied the high-temperature stability of ledges formed by pairs of monatomic steps of opposite sign on the Au(111) surface. It is found that these ledges attract each other, so that several of them merge into one larger ledge, whose edge steps then act as a nucleation site for surface melting.     

铂纳米粒子热稳定性的原子级模拟研究

本文采用分子动力学结合嵌入原子多体势,模拟了铂纳米粒子在升温过程中的热稳定性和熔化机制,并利用共近邻分析方法分析了它的微结构演化过程。模拟的结果表明：铂纳米粒子的熔点明显低于体材料的熔点;由于表面层原子的结合力较弱,在升温过程中表面会首先出现预熔;纳米粒子的熔化是从表面层开始的,并随着温度的升高,熔化的表面层会逐渐向内部扩展,最终导致纳米粒子整体转变为液态结构;当温度低于表面预熔温度时,纳米粒子保持良好的晶态结构。     

LN晶体的激光损伤研究

测量了ＬＮ晶体的表面和体损伤阈值，以及重复频率脉冲的积累效应，研究了晶体中的非线性吸收过程。分析了损伤机理，发现在表面和体内都会发生多光子吸收，并且是引起晶体破坏的根源，造成宏观破坏的原因在体内是应力炸裂，在表面是热烧熔化和等离子体抛射。     

Computer simulations of the effect of atomic structure and coordination on the stabilities and melting behaviour of copper surfaces and nano-particles

We have studied the structures and stabilities of copper nano-particles and the melting properties of copper surfaces using interatomic potential-based molecular dynamics simulations, where the (1 1 1) surface has been shown to be the most stable in terms of surface energy and melting behaviour. Low energy shapes of nano-particles are influenced by the surfaces present and therefore have a higher proportion of (1 1 1) surface. The effect of surface structure on stability becomes less marked as the size of the nano-particle is increased. Melting is observed to occur below the bulk melting temperature in all the surfaces investigated, at increasingly lower temperatures from the (1 1 1), (1 0 0), (1 1 0) down to the (2 1 0) surface, confirming their order of decreasing stability. The melting processes of defective close-packed copper surfaces were also simulated. Steps, kinks, and facets were all shown to accelerate the melting of the surfaces. The melting is shown to initiate at the site of the defect and the results demonstrate that it is the low-coordinated atoms, at the step edge or kink, that are more mobile at lower temperatures. These features facilitate surface melting even further below the melting temperature than was observed for the perfect surfaces. Furthermore, facets of (1 0 0) surface were shown to be unstable even at moderate temperatures on the close-packed surface.     

Superheating and induced melting at semiconductor interfaces

We present ab initio density-functional simulations of the state of several semiconductor surfaces at temperatures near the bulk melting temperatures. We find that the solid-liquid phase-transition temperature at the surface can be altered via a microscopic (single-monolayer) coating with a different lattice-matched semiconducting material. Our results show that a single-monolayer GaAs coating on a Ge(110) surface above the Ge melting temperature can dramatically reduce the diffusion coefficient of the germanium atoms, going so far as to prevent melting of the bulk layers on the 10 ps time scale. In contrast, a single-monolayer coating of Ge on a GaAs(110) surface introduces defects into the bulk and induces melting of the top layer of GaAs atoms 300 K below the GaAs melting point. To our knowledge, these calculations represent the first ab initio investigation of the superheating and induced melting phenomena.     

Manifestation of the heterogeneous mechanism upon melting of low-dimensional systems

A melting process that is always heterogeneous in semi-infinite systems having a surface has been analyzed. It has been shown in terms of the classical thermodynamics that, in real one-component systems, a liquid layer on the solid-phase surface is formed at temperatures lower than the reference melting temperature of the bulk material at which the system is completely melted. Depending on the temperature, a liquid layer of particular thickness on the surface is in equilibrium with the other crystalline phase. The heterogeneous melting is shown to influence a number of processes and mechanisms, such as the dispersion of a thin film into droplets, the mechanism of vapor-liquid-solid epitaxy, the mechanism of layer-by-layer crystal growth, and the mechanism of growth of carbon nanotubes.     

Calorimetry at surfaces using high-resolution core-level photoemission

We have developed a method to measure simultaneously the internal energy of bulk and the first layer atoms of a crystal. The internal energy of bulk and the surface atoms of lithium (110) have been evaluated from 22 K up to above the melting transition, applying the Debye model to the thermal broadening of the respective 1s photoemission lines. Our measurements clearly reveal two phase changes: the known liquid to solid transition and the surface melting, occurring 50 K below the bulk melting point.     

硅熔化特性的分子动力学模拟–-不同势函数的对比研究

分别采用Stillinger-Weber (SW)势、修正的成熟原子嵌入模型(MEAM)势、 Tersoff势和HOEP (highly optimized empirical potential)势来描述硅原子间相互作用, 运用分子动力学方法对比模拟研究了四种势函数的硅晶体的体熔化和表面熔化特性. 结果表明: 四种势函数均能反映出硅的热膨胀、高温熔化和熔化时吸热收缩等基本物理规律. 但综合对比发现, Tersoff势和MEAM势相对更适合描述硅的熔化和凝固过程, SW势次之, HOEP势则不适合描述硅的熔化和凝固过程. 关键词： 硅 势函数 熔化 分子动力学     

Surface behaviour and undercooling in the liquid Ga—Bi binary system detected by optical second harmonic generation

We employ an optical second harmonic generation(SHG) technique to investigate the surface behaviours at the liquid(solid)/vapour interface of the Ga-Bi binary metallic system. In a heating and cooling cycle between 280℃ and room temperature, there is no change of the SH-intensity in the heating process, whereas there exists an abrupt and abnormal change of the SH-intensity in the cooling process. It is interesting to find that a macroscopic Bi-rich solid layer is floating on the surface of the Ga-rich liquid phase just below the monotectic temperature (222℃±2℃) in the cooling process, in spite of the Bi-rich phase being heavier than the Ga-rich phase. On the other hand, different undercooling behaviours are observed at the surface and in the bulk. The behaviours of surface solidification and surface melting are different from those in the bulk.     

Melting from one to two to three dimensions

The transformation of a crystalline solid into a liquid, seeming to have no precursor and no intermediate states, has challenged scientists for over a century. The search for the fundamental mechanism stimulated the development of quantum mechanics, concepts of the roles of dimensionality and topological order in condensed matter, and experimental techniques to test the theories. We now understand that the transition begins at lower temperatures than the melting point of the bulk. It starts at the edges of crystal planes, progresses across the surface, evolves into the successive melting of atomic layers, and ends in bulk phase coexistence. The memory of the process remains within a few molecular distances at the crystal-melt interface.     

Studies of pulsed laser melting and rapid solidification using amorphous silicon

Pulsed laser melting of ion implantation-amorphized silicon layers, and the subsequent solidification of undercooled liquid silicon, have been studied experimentally and theoretically. Measurements of the time of the onset of melting of amorphous silicon layers, during an incident laser pulse, have been combined with measurements of the duration of melting, and with modified melting model calculations to demonstrate that the thermal conductivity, K_a, of amorphous silicon is very low (K_a0.02 W/cm K). K_a is also found to be the dominant parameter determining the dynamical response of amorphous silicon to pulsed laser radiation; the latent heat of fusion and melting temperature of amorphous silicon are relatively unimportant. Transmission electron microscopy indicates that bulk (volume) nucleation occurs directly from the highly undercooled liquid silicon that can be prepared by pulsed laser melting of amorphous silicon layers at low laser energy densities. A modified thermal melting model has been constructed to simulate this effect and is presented. Nucleation of crystalline silicon apparently occurs at a nucleation temperature, T_n, that is higher than the temperature, T_a, of the liquid-to-amorphous phase transition. The model calculations demonstrate that the release of latent heat by bulk nucleation occurring during the melt-in process is essential to obtaining agreement with experimentally observed depths of melting. These calculations also show that this release of latent heat accompanying bulk nucleation can result in the existence of buried molten layers of silicon in the interior of the sample after the surface has solidified. It is pointed out that the occurrence of bulk nucleation implies that the liquid-to-amorphous phase transition (produced using picosecond or ultraviolet nanosecond laser pulses) cannot be explained by purely thermodynamic considerations.     

MEAM势与Tersoff势比较研究——碳化硅熔化与凝固行为

运用分子动力学方法对比模拟研究了碳化硅的体熔化、表面熔化和晶体生长过程.分别采用MEAM 势和Tersoff势两种势函数描述碳化硅.结果表明:体熔化时,两种势函数描述的SiC的原子平均能量、 Lindemann指数和结构有序参数与温度的变化关系相似,但MEAM势对应的体熔点(4250 K)比Tersoff势(4750 K) 的要高.表面熔化时,两种势函数描述的SiC在相同的过热度下熔化速度相近;而在相同的温度条件下,MEAM 作用的SiC表面熔化速度更快.这是由于MEAM势SiC的热力学熔点(3338 K)低于Tersoff势SiC的热力学熔点 (3430 K)的缘故.两种势函数作用的SiC在晶体生长方面差异很大.MEAM势SiC的晶体生长速度与过冷度有关, 过冷度约为400 K时晶体生长速度最快.但Tersoff势SiC晶体却在过冷度为0—1000 K的范围内均不能生长. 综合考虑,MEAM势比Tersoff势能更好地描述碳化硅的熔化和凝固行为.     

Room-temperature electric polarization induced by phase separation in multiferroic GdMn<Subscript>2</Subscript>O<Subscript>5</Subscript>

It is theoretically shown that the Coulomb interaction between violations of the Bernal–Fowler rules leads to a temperature-induced stepwise increase in their concentration by 6–7 orders of magnitude. This first-order phase transition is accompanied by commensurable decrease in the relaxation time and can be interpreted as melting of the hydrogen bond network. The new phase with the melted hydrogen lattice and survived oxygen one is unstable in the bulk of ice, and further drastic increase in the concentrations of oxygen interstitials and vacancies accomplishes the ice melting. The fraction of broken hydrogen bonds immediately after the melting is about 0.07 of their total number that implies an essential conservation of oxygen lattice in water.     

Connection between nanostructured materials’ size-dependent melting and thermodynamic properties of bulk materials

Based on the thermodynamic and thermophysical properties of bulk materials, Gibbs free energy for nanostructured materials is obtained and used to study the size-dependent melting point depression phenomenon. The effects of volume change due to fusion, the thermal expansion and the temperature dependency of surface free energy of bulk materials on the melting point depression are investigated. Conversely, the solid surface free energy of bulk materials is also researched by means of the size-dependent melting temperature of nanostructured materials.     

Melting of copper nanoclusters on a (100) copper surface

Melting of small copper clusters on a copper surface is simulated using the molecular dynamics method. The melting temperature of the (100) Cu surface is found to be lower than that of the bulk material. The melting temperature of clusters is shown to be a nonmonotonous function of their size.     

小尺寸铝纳米团簇的相变行为

采用分子动力学方法模拟了半径从0.3–1.3 nm变化的小尺寸铝纳米团簇的熔化、凝固行为. 基于势能-温度曲线、热容-温度曲线分析, 获得了熔点、凝固点与尺寸的依变关系, 并利用表面能理论、小尺寸效应开展了现象分析.研究表明, 铝团簇原子数小于80时, 熔点和凝固点的尺寸依赖性出现无规律的异常变化; 而大于该原子数, 熔、凝固点则随着团簇尺寸的减小而单调下降; 当原子数为27时, 团簇熔点高于块材熔点近40 K. 同时, 铝纳米团簇呈现出凝固滞后现象, 即凝固点低于熔点. 关键词： 纳米团簇 熔点 凝固点 分子动力学     

熔体旋甩工艺对n型InSb化合物的微结构及热电性能的影响

采用新颖的熔体旋甩结合放电等离子烧结技术制备了单相InSb化合物,研究了熔体旋甩工艺对其微结构以及热电性能的影响. 结果表明,熔体旋甩得到的薄带自由面主要由300 nm—2 μm的小柱状晶组成,薄带接触面为非晶或精细纳米晶,薄带经烧结后得到了具有大量层状精细纳米结构的致密块体,尺寸约为40 nm. 与熔融+放电等离子体烧结制备样品相比,在测试温度范围内（300—700 K）,试样的电导率略有下降,但Seebeck系数显著增加,热导率和晶格热导率显著降低,室温下晶格热导率降低幅度约为106%,700 K下晶格热导率的降低幅度达1664%,熔融+熔体旋甩+放电等离子体烧结制备的InSb化合物试样在700 K时其最大ZT值达到049,与熔融+放电等离子体烧结试样相比提高了29%. 关键词： 熔体旋甩 n型InSb化合物 微结构 热电性能     

Analysis of a Lennard-Jones fcc structure melting to the corresponding frozen liquid: Differences between the bulk and the surface

We computed a Lennard-Jones frozen liquid with a free surface using classical molecular dynamics. The structure factor curves on the free surface of this sample were calculated for different depths knowing that we have periodic boundary conditions on the other parts of the sample. The resulting structure factor curves show an horizontal shift of their first peak depending on how deep in the sample the curves are computed. We analyze our resulting curves in the light of spatial correlation functions during melting. The conclusion is that the differences between bulk and surface are quite small during melting and that at the end of melting, only the very surface happens to be less dense than the bulk. This result is intrinsic to the shape of the Lennard-Jones potential and does not depend on any other parameter.