文章信息/Info

Title:

Computational Materials Thermodynamics and Magnesium Alloys Design

作者:

李長榮; 郭翠萍; 杜振民

北京科技大學材料科學與工程學院，北京 100083

Author(s):

LI Changrong;  GUO Cuiping;  DU Zhenmin

 Department of Materials Science and Technology, University of Science and Technology Beijing, Beijing 100083, China

關鍵詞:

計算材料熱力學; CALPHAD 技術; 材料設計; 鎂合金

DOI:

10.7502/j.issn.1674-3962.2015.01.03

文獻標志碼:

A

摘要:

計算材料學經過近三十年的發展，已形成針對材料不同層次和尺度的理論模型，如：第一性原理計算、分子動力學、蒙特卡洛模擬、相場理論、CALPHAD技術及有限元分析等。其中計算材料熱力學在多層次跨尺度材料設計中占據重要的地位。通過計算材料熱力學獲得的多元合金體系的相關系、相組成和相對量、相轉變驅動力及其它熱化學數據等基礎性研究成果將直接服務于相關材料的設計與研發。本文簡要介紹了計算材料熱力學的發展歷程及其基本原理，結合鎂基合金設計過程，基于建立的部分鎂合金體系的熱力學數據庫，從固溶強化、時效強化、析出強化、晶粒細化、非晶形成能力等方面，對鎂合金體系的熱力學評估方法和研究現狀進行了概述，并根據鎂合金熱力學數據庫中關于Mg-Zn-Zr/Ca體系的熱力學特征函數，計算相平衡關系，示例分析了Mg-Zn合金中Zr和Ca的合金化作用。

Abstract:

The computational materials thermodynamics is very important for the multi-scale materials design. The research works, including the phase equilibria of multi-components alloy systems and the thermodynamic databases based on the CALPHAD technique, will be served for the composition design and development of the related materials. In the present work, the development process and basic principle of the computational materials thermodynamics are briefly introduced. Combined with the materials design of advanced magnesium alloys and based on the database of the magnesium-based alloys, the methods of thermodynamic assessments and the situation of Mg-based alloy phase diagrams are summarized from the views of solid solution strengthening, age hardening, precipitation strengthening, grain refinement and glass formation ability. According to the Gibbs energy functions of Mg-Zn-Zr/Ca systems in the Mg-based database, the equilibrium phase relations are calculated and the alloying effects of Zr and Ca are analyzed. The mutual integration and promotion between the study of materials design integration and the development of Magnesium alloys are greatly important to give full play to their effective functions.