晶体弹性常数的新算法、数据库与材料设计  

A New Algorithm and Database for Elastic Constants of Crystals and Materials Design

作　　者：于荣[1] 刘麟汗 

机构地区：[1]清华大学材料学院,北京100084

出　　处：《科研信息化技术与应用》2014年第4期13-19,共7页E-science Technology & Application

基　　金：国家重点基础研究发展计划(973计划)(2011CB606406);国家自然科学基金(51371102;51390475)

摘　　要：晶体弹性是材料的基本属性,是材料科学、固体物理、固体化学,以及地质科学等研究领域中的重要考虑因素。由于单晶弹性常数的实验测量比较困难,在数万种无机晶体中只有约1%的晶体的单晶弹性常数是已知的,因此经常需要从理论上计算晶体弹性。我们基于从应变到应力空间的映射,设计开发了新的单晶弹性常数算法与软件。与此前的算法相比,新算法的计算效率高,普适性好。我们在此基础上通过海量计算建立了晶体弹性数据库,并陆续收集了已知的实验数据。以材料的硬度为例,通过数据库进行数据挖掘,揭示了最软弹性形变模式控制材料硬度的"木桶效应"。论文还展示了这一木桶效应在材料设计中的应用。结果表明,通过氮或铼的合金化强化最软的弹性模式,可以进一步提高这种硬质材料的硬度。The elasticity is a fundamental property of crystalline materials and is of great importance in physical sciences, including materials science, solid state physics and chemistry, and geological sciences. To measure the full set of elastic constants experimentally, single crystals of macroscopic size are typically required, making the full set of elastic constants available only for a very small portion of known materials. We designed a new algorithm and the corresponding software to calculate single-crystal elastic constants. Compared with previous algorithms, the new one is computationally more efficient and can be universally applied to crystals of any symmetry. Through high throughput calculations using the new algorithm, we established a database of elasticity of crystals, which also includes experimental data. Based on the database, we revealed the controlling factor of materials hardness through data mining. Materials design for hard alloys was performed by considering the controlling factor.

关 键 词：晶体 弹性 算法 数据库 材料设计 

分 类 号：O734.1[理学—晶体学]