First Principles Modeling for Research and Design of New Materials
نویسنده
چکیده
First principles computation can be used to investigate an design materials in ways that can not be achieved with experimental means. We show how computations can be used to rapidly capture the essential physics that determines the useful properties in different applications. Some applications for predicting crystal structure, thermodynamic and kinetic properties, and phase stability are discussed. This first principles tool set will be demonstrated with applications from rechargeable batteries and hydrogen storage materials.
منابع مشابه
Modeling and assessment of new urbanist principles in center neighborhoods in Kashan
The most important problem of the worn- ut context in urban is that these textures can not meet the needs of contemporary life. This can be of tissue due to the specific characteristics of a rare opportunity to play an effective role in sustainable development, one of the main strategies in this area can be a new urbanism approach. The aim of this study is to evaluate the principles of new urba...
متن کاملDesign, Modeling, and Construction of a New Tactile Sensor for Measuring Contact-Force
This paper presents the design, modeling, and testing of a flexible tactile sensor and its applications. This sensor is made of polymer materials and can detect the 2D surface texture image and contact-force estimation. The sensing mechanism is based on the novel contact deflection effect of a membrane. We measure the deflection of the membrane with measuring the strain in the membrane with emb...
متن کاملFIRST PRINCIPLES COMPUTATIONS MQSPR modeling in materials informatics: a way to shorten design cycles?
We demonstrate applications of quantitative structure–property relationship (QSPR) modeling to supplement first-principles computations in materials design. We have here focused on the design of polymers with specific electronic properties. We first show that common materials properties such as the glass transition temperature (Tg) can be effectively modeled by QSPR to generate highly predictiv...
متن کاملDesign and Modeling of a New Type of Tactile Sensor Based on the Deformation of an Elastic Membrane
This paper presents the design and modeling of a flexible tactile sensor, capable of detecting the 2D surface texture image, contact-force estimation and stiffness of the sensed object. The sensor is made of polymer materials. It consists of a cylindrical chamber for pneumatic actuation and a membrane with a mesa structure. The inner radius of the cylindrical chamber is 2cm and its outer radius...
متن کاملBehavioral Modeling and Simulation of Semiconductor Devices and Circuits Using VHDL-AMS
During the past few years, a lot of work has been done on behavioral models and simulation tools. But a need for modeling strategy still remains. The VHDL-AMS language supports the description of analog electronic circuits using Ordinary Differential Algebraic Equations (ODAEs), in addition to its support for describing discrete-event systems. For VHDL-AMS to be useful to the analog design ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2002