After all, tomorrow is another day!
不管怎样, 明天是崭新的一天!
Updated time: 06/21 2024.
The other summary of mine
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About Computational Material Science
updating
unit convert website
Material project website and workflow
pymatgen
Technical summary
Phase transition
应力/高压/厚度/…
Stress
From: Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection
我觉得这个应变的引入，是否会导致相变，和每个相的面内弹性模量有关系。模量的大小在图五里就是这个斜率的体现，越大他越陡。在图五里，Rutile这个相的模量比较高，所以出现了交叉，所以这个文献预测说应变低于3.6%，Rutile还是基态，但是应变更大以后，就不是了。但如果Rutile的模量低得多，那这个线根本不会交叉了，所以这个应变对相变的影响取决于不同相面内弹性模量的相对大小。我不知道我的理解对不对，赵老师您检验一下
High-pressure
From: Theoretical prediction of a phase transition in gold
Space group
see software/VASP-Vtheory-space-group
Lattice mismatch
see developing/mymetal-lattice-mismatch
表面弛豫
Zur algorithm
From: Lattice match: An application to heteroepitaxy
https://en.wikipedia.org/wiki/Hermite_normal_form
n 倍于原胞体积的超晶格数量
| n · V | counts |
|---|---|
| 3 | 1+3=4 |
| 6 | 1+2+3+6=12 |
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