关键词: MatClod, 集成材料计算平台, 高通量计算方法, 自动流程计算, 二元合金结构建模

Abstract:

Since the United States announced the "Materials Genome Initiative" in June of 2011, developing integrated highthroughput computational material platform and computational material database to accelerate the development of new materials has become increasingly important. MatCloud is a highthroughput computational material platform and a software framework for highthroughput material automatic computation, which aims to propose universal methods and techniques for new material designing and computing. Creating a batch of structures, screening structures from vast amount of unknown structures and property calculation are the key problems of designing binary alloy. In order to support the widely used special quasirandom structure (SQS) method for alloy design, we propose a highthroughput automatic calculation algorithm, and develop a "plugin" following the specifications and interfaces provided by MatCloud for highthroughput SQS binary alloy design and automatic computation. The elastic modulus of ZrxTi（1-x）  alloy are then calculated using the proposed method. As a result, all the calculation jobs are computed successfully and automatically, the results are processed without human operations, the preset effects are achieved and the calculation performance is improved. The proposed method and the “plugin” design for constructing binary alloy are proved appropriate and effective, and they can help accelerate the development of binary alloy.

Key words: MatCloud;integrated computational material platform;highthroughput computing method;automatic computation;binary alloy structure modeling