Phase Diagrams by Nested Sampling

嵌套采样相图

• 批准号: 1971218
• 金额: --
• 依托单位: University of Cambridge
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2018
• 资助国家: 英国
• 起止时间: 2018 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-1971218
• 关键词: Phase; Diagrams; Nested; Sampling

The project will use atomistic modelling for evaluation of material characteristics relevant for additive manufacturing technology. Nested sampling will be used to evaluate the partition function and hence thermodynamic functions and the equilibrium phase diagram of a material. This information is essential for modelling of melting, crystallization and phase transformations. Multicomponent alloys will be investigated using EAM and MEAM potentials. This works falls under EPSRC research areas "Materials engineering - metals and alloys" and "Manufacturing technologies".

该项目将使用原子建模来评估与添加剂制造技术相关的材料特性。套式取样将被用来评估配分函数，从而评估热力学函数和材料的平衡相图。这些信息对于熔化、结晶和相变的模拟是必不可少的。多元合金将用EAM和MEAM势进行研究。这项工作属于EPSRC的研究领域“材料工程-金属和合金”和“制造技术”。