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Phase diagrams are used in materials research and engineering to understand the interrelationship between composition, microstructure and process conditions. In complex systems, computational methods such as CALPHAD are employed to model thermodynamic properties for each phase and simulate multicomponent phase behavior. Written by recognized experts in the field, this is an introductory guide to the CALPHAD method, providing a theoretical and practical approach. Building on core thermodynamic principles, this 2007 book applies crystallography, first principles methods and experimental data to computational phase behavior modeling using the CALPHAD method. With a chapter dedicated to creating thermodynamic databases, the reader will be confident in assessing, optimizing and validating complex thermodynamic systems alongside database construction and manipulation. Several case studies put the methods into a practical context, making this suitable for use on advanced materials design and engineering courses and an invaluable reference to those using thermodynamic data in their research or simulations.
Computers are one of the most important tools available to physicists, whether for calculating and displaying results, simulating experiments, or solving complex systems of equations. Introducing students to computational physics, this textbook, first published in 2006, shows how to use computers to solve mathematical problems in physics and teaches students about choosing different numerical approaches. It also introduces students to many of the programs and packages available. The book relies solely on free software: the operating system chosen is Linux, which comes with an excellent C++ compiler, and the graphical interface is the ROOT package available for free from CERN. This broad scope textbook is suitable for undergraduates starting on computational physics courses. It includes exercises and many examples of programs. Online resources at www.cambridge.org/0521828627 feature additional reference information, solutions, and updates on new techniques, software and hardware used in physics.
This text is designed for an intermediate-level, two-semester undergraduate course in mathematical physics. It provides an accessible account of most of the current, important mathematical tools required in physics these days. It is assumed that the reader has an adequate preparation in general physics and calculus. The book bridges the gap between an introductory physics course and more advanced courses in classical mechanics, electricity and magnetism, quantum mechanics, and thermal and statistical physics. The text contains a large number of worked examples to illustrate the mathematical techniques developed and to show their relevance to physics. The book is designed primarily for undergraduate physics majors, but could also be used by students in other subjects, such as engineering, astronomy and mathematics.
A small particle is fired through an environment of large particles, and is subjected to reflections on impact. Little is known about the trajectory of the small particle when the larger ones are distributed at random. The notorious problem on the square lattice is summarized, and open questions are posed for the case of a continuum of needlelike mirrors in the plane.
Lorentz model
In a famous sequence of papers of 1906, Hendrik Lorentz introduced a version of the following problem. Large (heavy) particles are distributed about ℝd. A small (light) particle is fired through ℝd, with a trajectory comprising straight-line segments between the points of interaction with the heavy particles. When the small particle hits a heavy particle, the small particle is reflected at its surface, and the large particle remains motionless. See Figure 12.1 for an illustration.
We may think of the heavy particles as objects bounded by reflecting surfaces, and the light particle as a photon. The problem is to say something non-trivial about how the trajectory of the photon depends on the ‘environment’ of heavy particles. Conditional on the environment, the photon pursues a deterministic path about which the natural questions include:
Is the path unbounded?
How distant is the photon from its starting point after time t?
For simplicity, we assume henceforth that the large particles are identical to one another, and that the small particle has negligible volume.
In the Erdős–Rényi random graph Gn,p, each pair of vertices is connected by an edge with probability p. We describe the emergence of the giant component when pn ≈ 1, and identify the density of this component as the survival probability of a Poisson branching process. The Hoeffding inequality may be used to show that, for constant p, the chromatic number of Gn,p is asymptotic to ½ n/logπn, where π = 1/(1 – p).
Erdős–Rényi graphs
Let V = {1, 2, …, n}, and let (Xi,j : 1 ≤ i < j ≤ n) be independent Bernoulli random variables with parameter p. For each pair i < j, we place an edge 〈i, j〉 between vertices i and j if and only if Xi,j = 1. The resulting random graph is named after Erdős and Rényi, and it is commonly denoted Gn,p. The density p of edges may vary with n, for example, p = λ/n with λ ∈ (0, ∞), and one commonly considers the structure of Gn,p in the limit as n → ∞.
The original motivation for studying Gn,p was to understand the properties of ‘typical’ graphs. This is in contrast to the study of ‘extremal’ graphs, although it may be noted that random graphs have on occasion manifested properties more extreme than graphs obtained by more constructive means.
Random graphs have proved an important tool in the study of the ‘typical’ runtime of algorithms.
The contact, voter, and exclusion models are Markov processes in continuous time with state space {0, 1}V for some countable set V. In the voter model, each element of V may be in either of two states, and its state flips at a rate that is a weighted average of the states of the other elements. Its analysis hinges on the recurrence or transience of an associated Markov chain. When V = ℤ2 and the model is generated by simple random walk, the only invariant measures are the two point masses on the (two) states representing unanimity. The picture is more complicated when d ≥ 3. In the exclusion model, a set of particles moves about V according to a ‘symmetric’ Markov chain, subject to exclusion. When V = ℤd and the Markov chain is translation-invariant, the product measures are invariant for this process, and furthermore these are exactly the extremal invariant measures. The chapter closes with a brief account of the stochastic Ising model.
Introductory remarks
There are many beautiful problems of physical type that may be modelled as Markov processes on the compact state space = {0, 1}V for some countable set V. Amongst the most studied to date by probabilists are the contact, voter, and exclusion models, and the stochastic Ising model.
The subcritical and supercritical phases of percolation are characterized respectively by the absence and presence of an infinite open cluster. Connection probabilities decay exponentially when p < pc, and there is a unique infinite cluster when p > pc. There is a power-law singularity at the point of phase transition. It is shown that pc = ½ for bond percolation on the square lattice. The Russo–Seymour–Welsh (RSW) method is described for site percolation on the triangular lattice, and this leads to a statement and proof of Cardy's formula.
Subcritical phase
In language borrowed from the theory of branching processes, a percolation process is termed subcritical if p < pc, and supercritical if p > pc.
In the subcritical phase, all open clusters are (almost surely) finite. The chance of a long-range connection is small, and it approaches zero as the distance between the endpoints diverges. The process is considered to be ‘disordered’, and the probabilities of long-range connectivities tend to zero exponentially in the distance. Exponential decay may be proved by elementary means for sufficiently small p, as in the proof of Theorem 3.2, for example. It is quite another matter to prove exponential decay for all p < pc, and this was achieved for percolation by Aizenman and Barsky and Menshikov around 1986.
Within the menagerie of objects studied in contemporary probability theory, there are a number of related animals that have attracted great interest amongst probabilists and physicists in recent years. The inspiration for many of these objects comes from physics, but the mathematical subject has taken on a life of its own, and many beautiful constructions have emerged. The overall target of these notes is to identify some of these topics, and to develop their basic theory at a level suitable for mathematics graduates.
If the two principal characters in these notes are random walk and percolation, they are only part of the rich theory of uniform spanning trees, self-avoiding walks, random networks, models for ferromagnetism and the spread of disease, and motion in random environments. This is an area that has attracted many fine scientists, by virtue, perhaps, of its special mixture of modelling and problem-solving. There remain many open problems. It is the experience of the author that these may be explained successfully to a graduate audience open to inspiration and provocation.
The material described here may be used for personal study, and as the bases of lecture courses of between 24 and 48 hours duration. Little is assumed about the mathematical background of the audience beyond some basic probability theory, but students should be willing to get their hands dirty if they are to profit.