期刊
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
卷 46, 期 -, 页码 87-91出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.calphad.2014.02.005
关键词
Ab initio calculation; Carbides; Thermodynamics; Metal and alloys; Phase diagram
类别
资金
- Swedish Governmental Agency for Innovation Systems (VINNOVA)
- Swedish Industry
- Royal Institute of Technology (KTH)
- Austrian Federal Government (in particular from Bundesministerium fur Verkehr, Innovation und Technologie and Bundesministerium fur Wirtschaft, Familie und Jugend)
- Osterreichische Forschungsforderungsgesellschaft mbH
- Styrian
- Tyrolean Provincial Government
- Steirische WirtschaftsfOrderungsgesellschaft mbH
- Standortagentur Tirol
Thermodynamic properties of a TiZrC mixed carbide system are investigated by first-principles methods within density functional theory. Carbon vacancies are found to have a significant contribution to the thermodynamics of TiZrC mixed carbides. The temperature effect on the thermodynamic properties of the system is calculated taking into consideration the corresponding electronic and vibrational thermal excitations. (C) 2014 Elsevier Ltd. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据
分享论文
