人造金刚石低压气相生长的相图计算

用非平衡热力学耦合模型计算了由CH₄/H₂，CO/H₂和乙炔火焰等气相体系生长金刚石的相图．与经典平衡热力学理论计算结果不同的是这些相图都有一个金刚石生长区存在．相图中的金刚石生长区是实现金刚石气相生长的热力学基础，它的存在体现了超平衡氢原子等激活粒子对石墨的激活和对金刚石的稳定作用．计算的相图与报道的实验结果基本相符，因而对金刚石气相生长的理论和实验研究具有重要的指导意义 关键词：     

非平衡定态相图新概念及其应用——激活低压金刚石气相生长热力学

在激活的低压条件下，金刚石气相稳定生长的同时石墨会被腐蚀．这是近二三十年来国际上的一个热力学难题，甚至被认为是“热力学的悖论”．用非平衡热力学耦合理论可以给予很好的解释，并推导出非平衡定态相图的全新概念．在新型相图中金刚石在低压下是稳定相，而石墨被激活成为亚稳相．理论计算与文献报道的大量实验数据定量化地相符     

非平衡定态相图新概念及其应用

在激活的低压条件下，金刚石气相稳定生长的同时石墨会被腐蚀、这是近二三十年来国际上的一个热力学难题，甚至被认为是“热力学的悖论”，用非平衡热力学耦合理论可以给予很好的解释，并推导出非平衡定态相图的全新概念，在新型相图中金刚石在低压下是稳定相，而石墨被激活成为亚稳相，理论计算与文献报道的大量实验数据定量化地相符。     

模板对异构体选择性生长的动力学控制作用与化学气相沉积金刚石的生长机理

阐述了模板的动力学控制作用对大尺度有序结构特别是亚稳相的生长，对自由能相差很小的异构体的选择生长所具有的重要作用.汲取现有金刚石生长理论的合理思想，以模板概念为基础给出了对化学气相沉积(CVD)过程的动力学热力学综合描述：1)碳原子在碳氢化合物中的化学势高于固相碳，气相碳氢化合物的碳原子有可能落到化学势较低的固态碳的各种异构体.2)气相碳通过表面反应实现向固相碳的转化.3)表面的模板作用是控制气相碳原子转换方式的主要动力学因素，不同的表面(石墨各种取向的表面及金刚石不同取向的表面)选择了落入其上的碳原子的结构方式及能量状态.4)因此,衬底的不同区域可发生几种不同的独立的表面反应过程,这些反应对应于不同表面的生长.5）而这些表面反应的方向性及速度受表面临域热力学因素的影响，反应的方向性决定了某种晶面是生长或刻蚀，在特定的温度、压强及各种气体分压下可以实现金刚石的生长和石墨的刻蚀.6)衬底局域晶格结构及键价结构和衬底表面气相的温度、压强及各种气体分压等热力学条件共同决定了成核的临界条件.7）与外界有能量和物质交换的等离子体系统，以及气相中发生的一系列化学反应，仅起到了维持某种固相表面生长所需要的非平衡热力学条件和化学条件的作用.金刚石和石墨表面具有的模板动力学控制作用，在特定热力学条件下主导自身外延层的生长方式；异质衬底的某些局域微观结构可以作为新相生长成核的局域模板；不同材料、不同的处理方法、及不同的化学环境下的衬底具有不同的局域微观结构，从而决定了多晶薄膜的取向优势. 关键词： 模板 异构体 选择性生长 金刚石薄膜     

现代热力学的完整分类系统--非平衡非耗散热力学新领域

在同一体系中同时有多个不可逆过程时，不可逆过程之间会有相互影响，原来的非自发过程有可能在其他自发过程的影响下得以进行，这种现象就称为热力学耦合或反应耦合，长期以来，经典热力学把热力学第二定律的等式作为平衡体系的充分必要条件，其中隐含了一个前提性的假定，即经典热力学的对象只限于非耦合的体系，摈弃这一隐含的前提性假定以后，热力学自身就发展成为一个现代热力学的完整学术体系，适用于任何宏观体系（包括极其复杂的生命体系），现代热力学的完整学术体系中包含了一个崭新的非平衡非耗散热力学新领域，由于该领域属于热力学第二定律的等式部分，因此可以定量计算，并得到一系列理论计算的非平衡相图，与文献上报道的激尖低压金刚石合成等的大量实验数据相符。     

金刚石表面金属化的热力学机制研究

 本文较系统地研究了三类液态合金对金刚石的润湿和固相接触法实现的金刚石表面金属化。用SEM分析了胎体合金中金刚石表面金属化的微观组织结构、化学成份分布；用X射线衍射确定在金刚石表面形成碳化物的相结构，并对碳化物形成的热力学机制进行了探讨。     

聚晶金刚石复合体超高压液相烧结理论研究

 在对前人有关聚晶金刚石超高压烧结机理的综合分析与评价的基础上,通过对金刚石与不同组分的钴熔体相互作用规律,及金刚石从钴熔体中的结晶热力学与动力学的理论研究,提出了石墨优先金刚石“溶解”和金刚石石墨化“溶解”的观点,阐明了钴熔体的性质对金刚石（石墨）的浸润扩散溶解过程,以及金刚石再结晶析出过程的影响,认为在金刚石-钴烧结系统中存在三种主要烧结机构：颗粒重排,溶解-析出和聚晶固架形成机构。不同温度条件下不同碳含量钴熔体在烧结过程中,对于促进金刚石表面石墨化,进一步引起颗粒重排,实现sp³结构碳原子在金刚石颗粒间的有效迁移传递以及D-D直接结合等方面起到了十分重要的作用。根据上述金刚石超高压液相烧结理论的基本观点,可较合理地解释聚晶金刚石复合体（PDC）在超高压烧结过程中观察到的一些基本现象和实验事实。     

高温高压触媒法金刚石生长的热力学分析

 利用热力学中经典的ΔG<0判定法,探讨了Fe基触媒合成金刚石晶体生长中的碳源问题,在计算中考虑了各物相的体积随温度和压力的变化。结果表明：在金刚石形成之前,就有大量Fe₃C形成,而在触媒法合成金刚石的温度和压力范围内,Fe₃C→C(金刚石)+3γ-Fe反应自由能和石墨→金刚石相变自由能均为负值,但前者比后者的绝对值更大,这说明前者更容易发生。因此,从热力学角度看,Fe₃C的形成降低了石墨转变为金刚石所要越过的势垒,使用Fe基触媒合成金刚石单晶的生长来源于Fe₃C的分解而不是石墨的直接转化。同时推导出在1200 K以上石墨-金刚石的平衡p-T关系：p_eq(GPa)=1.036+0.00236T (K),与F.P.Bundy的平衡线非常接近,证明了本热力学计算方法的可行性。     

金刚石氮-空位色心的原子自旋声子耦合机理

金刚石氮-空位色心结构因在量子精密测量领域的高灵敏度优势而备受关注.本文引入耦合声子场对氮-空位色心原子自旋进行共振调控,以提高氮-空位色心的自旋跃迁效率.首先,基于波函数和晶格的点阵位移矢量关系,分析了声子与晶格能量交互作用,研究了基于声子共振调控的氮-空位色心的自旋跃迁机理,建立了基于应变诱导的能量转移声子-自旋交互耦合激发模型.其次,基于氮-空位色心晶格振动理论,引入满足布洛赫定理的系数矩阵,建立了不同轴向氮-空位色心第一布里渊区特征区域的声子谱模型.同时,基于德拜模型,考虑热膨胀效应,解析该声子共振系统的声子热平衡性质,并对其比热模型进行研究.最后,基于分子动力学仿真软件CASTEP和密度泛函理论进行第一性原理研究,构建了声子模式下不同轴向氮-空位色心的结构优化模型,并分析了其结构特性、声子特性和热力学特性.研究结果表明,系统声子模式的演化依赖于氮-空位的占位,声子模式强化伴随着热力学熵的降低.含氮-空位色心金刚石的共价键较纯净无缺陷金刚石更弱,热力学性质更不稳定.含氮-空位色心金刚石的声子主共振频段处于THz量级,次共振频率约为[800,1200]MHz.根据次共振频段设计叉指宽度为1.5μm的声表面波共振机构,其中心频率约为930 MHz.在该声子共振调控参数条件下,声子共振调控方法可有效增大氮-空位色心的自旋跃迁概率,实现氮-空位色心原子自旋操控效率的提高.     

涨落的准热力学理论的一些问题再探讨

深入地再探讨准热力学理论的一些基本问题，得出结论：适当定义的涨落态熵同平衡态熵精确地遵从一样的热力学关系；准热力学理论的涨落概率公式只能取系统理论公式的高斯近似；应十分注意准热力学理论既是系统理论的近似，又是它的推广的关系。     

Dirac and Faddeev–Jackiw quantization of a five-dimensional Stüeckelberg theory with a compact dimension

A detailed Hamiltonian analysis for a five-dimensional Stüeckelberg theory with a compact dimension is performed. First, we develop a pure Dirac’s analysis of the theory; we show that after performing the compactification, the theory is reduced to four-dimensional Stüeckelberg theory plus a tower of Kaluza–Klein modes. We develop a complete analysis of the constraints, we fix the gauge and we show that there are present pseudo-Goldstone bosons. Then we quantize the theory by constructing the Dirac brackets. As complementary work, we perform the Faddeev–Jackiw quantization for the theory under study, and we calculate the generalized Faddeev–Jackiw brackets, we show that both the Faddeev–Jackiw and Dirac’s brackets are the same. Finally we discuss some remarks and prospects.     

Metric of States

Metric of quantum states plays an important role in quantum information theory. In this letter, we find the deep connection between quantum logic theory and quantum information theory. Using the method of quantum logic, we can get a famous inequality in quantum information theory, and we answer a question raised by S. Gudder.     

Some Possible Roles for Topos Theory in Quantum Theory and Quantum Gravity

We discuss some ways in which topos theory (a branch of category theory) can be applied to interpretative problems in quantum theory and quantum gravity. In Sec.1, we introduce these problems. In Sec.2, we introduce topos theory, especially the idea of a topos of presheaves. In Sec.3, we discuss several possible applications of topos theory to the problems in Sec.1. In Sec.4, we draw some conclusions.     

Quantization of conformal gravity: Another approach to the renormalization of gravity

The non-renormalizability of quantum gravity poses a great problem to the construction of any unified field theory of all known interactions. Normally, we start with a unitary theory of gravity and investigate its renormalization properties. This is the first of a series of papers where we start with the opposite approach, beginning with a renormalizable theory and investigating its unitarity structure. In particular, we study non-perturbative approaches to the quantization of conformal gravity. Using ADM coordinates, we perform the canonical quantization of the Weyl action C_μναβ², which is renormalizable and is also local scale invariant. Although this theory is certainly not unitary in perturbation theory, we speculate that unitarity may be restored when we approach this theory non-perturbatively, by examining the possibility of different phase transitions.     

Non-Abelian Gauge Theory in the Lorentz Violating Background

In this paper, we will discuss a simple non-Abelian gauge theory in the broken Lorentz spacetime background. We will study the partial breaking of Lorentz symmetry down to its sub-group. We will use the formalism of very special relativity for analysing this non-Abelian gauge theory. Moreover, we will discuss the quantisation of this theory using the BRST symmetry. Also, we will analyse this theory in the maximal Abelian gauge.     

Qubits and chirotopes

We show that qubit and chirotope concepts are closely related. In fact, we prove that the qubit concept leads to a generalization of the chirotope concept, which we call qubitope. Moreover, we argue that a possible qubitope theory may suggest interesting applications of oriented matroid theory in at least three physical contexts, in which qubits make their appearance, namely string theory, black holes and quantum information.     

Variables in the use and design of acoustic emission transducers

Previously,¹1 we presented a theory to explain the resonant behaviour of a couplant/multilayer acoustic emission transducer system. Here we present experiments used to verify the applicability of the theory in describing the behaviour of such a system. An acoustic emission transducer/couplant system is typically five layers; but to obtain agreement between theory and experiment, it was necessary to extend the theory to six layers and carry out six-layer measurements.Agreement between theory and experiment is quite good and we believe that this theory provides a basis for a better understanding of the effect of couplant thickness on measured acoustic emission parameters. In the longer term, this will produce greater measurement precision and more effective interpretation of data.     

Off‐shell Amplitudes in Superstring Theory

Computing the renormalized masses and S‐matrix elements in string theory, involving states whose masses are not protected from quantum corrections, requires defining off‐shell amplitude with certain factorization properties. While in the bosonic string theory one can in principle construct such an amplitude from string field theory, there is no fully consistent field theory for type II and heterotic string theory. In this paper we give a practical construction of off‐shell amplitudes satisfying the desired factorization property using the formalism of picture changing operators. We describe a systematic procedure for dealing with the spurious singularities of the integration measure that we encounter in superstring perturbation theory. This procedure is also useful for computing on‐shell amplitudes, as we demonstrate by computing the effect of Fayet‐Iliopoulos D‐terms in four dimensional heterotic string theory compactifications using this formalism.     

Long-Time Bath Correlations in the Pollak–Grabert–Hänggi Theory

We analyze some cases for which the Pollak–Grabert–Hänggi theory on the activated rate processes for generalized Langevin dynamics exhibits unexplained disagreements with numerical results. First we analyze carefully the PGH theory and we show that a kind of Markovian hypothesis implicitly made in the reasoning is sometimes violated. Then we propose modifications of the original theory in order to take into account the possible effects caused by this violation, and we compare the corrected results with simulations.     

Black hole physics from Liouville theory

In a previous paper it was shown that the quantum consistency conditions for the dilaton-gravity theory of Callan et al., imply that the cosmological constant term undergoes a dilaton dependent renormalization, in such a manner that the theory can be written as a Liouville-like theory. In this paper we discuss the physical interpretation of the solutions of this theory. In particular we demonstrate explicitly how quantum corrections tame the black hole singularity. Finally we discuss Hawking radiation and find that it is asymptotically constant, but the value of the constant depends on an undetermined parameter.