Proposal for the 2007 CALPHAD Meeting at The Pennsylvania State University; University Park, PA; May 6-11, 2007

技术：CALPHAD会议是探索热力学和动力学在材料科学与工程中的力量的主要场所；CALPHAD是计算相图的首字母缩略词，它最初是为热力学性质的建模而开发的，并已扩展到模拟广泛的材料性质，如扩散系数，摩尔体积和弹性常数。会议的目标如下：(a)讨论计算材料科学的基本方法，包括第一性原理计算、热力学和动力学建模、动力学模拟和工业应用；(b)定义新兴新材料中的问题，如大块金属非晶材料、纳米材料、生物材料、能量转换和储存材料；(c)通过在同一屋檐下吃、住、住的为期一周的密集互动，教育学生并将他们与该领域的最新主题和进行最新研究的科学家联系起来。会议将与来自20多个国家的专家就计算材料科学和工程方面的基本问题进行深入的科学讨论。这次会议将把来自几个领域的科学家聚集在一起，包括第一性原理计算、热力学和动力学建模、动力学模拟、实验研究和工业应用，以及广泛的材料。在为期一周的会议中，所有参与者将住在同一家酒店，在同一家餐厅用餐，并参加相同的口头和海报演讲。在这样的环境下，可以深入讨论该领域的最新技术，可以适当地定义新的科学问题，并且可以正确地规划未来的活动。非技术：在材料科学和工程中，热力学和动力学一直被认为是课程的核心组成部分。然而，人们也普遍认为热力学是抽象的，只代表平衡态，而动力学是高度数学化的，部分原因是热力学和动力学的基本概念只能量化二元和一些具有简单反应的三元体系，通常是稀溶液。由于缺乏数据和工具，更复杂的病例无法处理。通过支持学生参加会议，该会议将广泛影响下一代科学家和工程师的教育。由国家科学基金会支持的PI研究实验室的研究结果也将传播给更广泛的跨学科受众，并吸引更多的学生进入计算材料科学领域。该会议极大地促进了国际合作。PI目前为6名女研究生提供建议，并将借此机会鼓励更多女性和代表性不足的学生参加会议。申请的资金将用于支持学生参加CALPHAD会议，为他们提供注册费。

TECHNICAL: The CALPHAD meeting is a principle venue for exploring the power of thermodynamics and kinetics in materials science and engineering; CALPHAD is an acronym for CALculation of PHAse Diagram, which was originally developed for modeling of thermodynamic properties and has been extended to modeling a wide range of materials properties such as diffusion coefficients, molar volume, and elastic constant. The objectives of the meeting are as follows (a) Discuss fundamental approaches in computational materials science, including first-principles calculations, thermodynamic and kinetic modeling, kinetic simulations, and industrial applications, (b) Define problems in emerging new materials such as bulk metallic amorphous, nano-materials, bio-materials, materials for energy conversion and storage, and (c) Educate students and connect them with the state-of-the-art topics in the fields and scientists who carry out the state-of-the-art researches through the intensive, one-week interactions by eating, living, staying all under the same roof. The conference would enable intensive scientific discussions of fundamental issues in computational materials science and engineering with experts from typically more than 20 countries. This meeting will bring scientists from several communities together including first-principles calculations, thermodynamic and kinetic modeling, kinetic simulations, experimental study, and industrial applications, and will be for a wide range of materials. In this one-week meeting, all participants will stay in the same hotel, eat in the same restaurants, and attend the same oral and poster presentations. Under such an environment, the state-of-the-art in the fields can be discussed thoroughly, new scientific problems can be defined properly, and future activities can be charted rightfully. NON-TECHNICAL: In materials science and engineering, thermodynamics and kinetics have always been considered to be the core components of the curriculum. However, it has also been widely perceived that thermodynamics is abstract and represents equilibrium states only, and kinetics is highly mathematical, partially because the fundamental concepts in thermodynamics and kinetics could only be quantified for binary and a few ternary systems with simple reactions and often for dilute solutions. More complicated cases could not be dealt with due to the lack of data and tools. The conference will broadly impact the education of next generation of scientists and engineers through supporting students to attend the meeting. The researches results from the PI's research lab, which is supported by the National Science Foundation, would also be disseminated to a broader, interdisciplinary audience and attract more students to the field of computational materials science. The CALPHAD meeting promotes significantly international collaborations. The PI is currently advising 6 female graduate students and will take this opportunity to encourage more female and under-represented students to attend the meeting. The funds requested will be used to support students to attend the CALPHAD meeting by providing them the registration fees.