CN111326219A - 一种基于第一原理计算定量描述材料相分离程度的方法 - Google Patents
一种基于第一原理计算定量描述材料相分离程度的方法 Download PDFInfo
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- CN111326219A CN111326219A CN202010098811.5A CN202010098811A CN111326219A CN 111326219 A CN111326219 A CN 111326219A CN 202010098811 A CN202010098811 A CN 202010098811A CN 111326219 A CN111326219 A CN 111326219A
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- 239000000463 material Substances 0.000 title claims abstract description 67
- 238000005191 phase separation Methods 0.000 title claims abstract description 50
- 238000000034 method Methods 0.000 title claims abstract description 28
- 238000004364 calculation method Methods 0.000 claims abstract description 36
- 239000013078 crystal Substances 0.000 claims abstract description 29
- 238000000547 structure data Methods 0.000 claims abstract description 26
- 125000004429 atom Chemical group 0.000 claims description 24
- 229910052684 Cerium Inorganic materials 0.000 claims description 9
- GWXLDORMOJMVQZ-UHFFFAOYSA-N cerium Chemical compound [Ce] GWXLDORMOJMVQZ-UHFFFAOYSA-N 0.000 claims description 8
- 238000000329 molecular dynamics simulation Methods 0.000 claims description 5
- 238000005070 sampling Methods 0.000 claims description 5
- 238000004590 computer program Methods 0.000 claims description 4
- 238000005457 optimization Methods 0.000 claims description 4
- 239000000126 substance Substances 0.000 claims description 4
- 238000010438 heat treatment Methods 0.000 claims description 3
- 125000004430 oxygen atom Chemical group O* 0.000 claims description 2
- 229910000420 cerium oxide Inorganic materials 0.000 abstract description 9
- BMMGVYCKOGBVEV-UHFFFAOYSA-N oxo(oxoceriooxy)cerium Chemical compound [Ce]=O.O=[Ce]=O BMMGVYCKOGBVEV-UHFFFAOYSA-N 0.000 abstract description 9
- 230000003197 catalytic effect Effects 0.000 abstract description 7
- 238000002474 experimental method Methods 0.000 abstract description 6
- 239000003054 catalyst Substances 0.000 abstract description 5
- 238000011161 development Methods 0.000 abstract description 3
- 238000011160 research Methods 0.000 abstract description 3
- 238000012827 research and development Methods 0.000 abstract description 3
- 238000013461 design Methods 0.000 abstract description 2
- 238000004904 shortening Methods 0.000 abstract description 2
- QVGXLLKOCUKJST-UHFFFAOYSA-N atomic oxygen Chemical compound [O] QVGXLLKOCUKJST-UHFFFAOYSA-N 0.000 description 10
- 239000001301 oxygen Substances 0.000 description 10
- 229910052760 oxygen Inorganic materials 0.000 description 10
- 229910052726 zirconium Inorganic materials 0.000 description 10
- 238000003860 storage Methods 0.000 description 7
- QCWXUUIWCKQGHC-UHFFFAOYSA-N Zirconium Chemical compound [Zr] QCWXUUIWCKQGHC-UHFFFAOYSA-N 0.000 description 5
- 229910000422 cerium(IV) oxide Inorganic materials 0.000 description 5
- 239000002131 composite material Substances 0.000 description 4
- 238000010586 diagram Methods 0.000 description 3
- 238000004088 simulation Methods 0.000 description 3
- 229910018580 Al—Zr Inorganic materials 0.000 description 2
- 102100021164 Vasodilator-stimulated phosphoprotein Human genes 0.000 description 2
- 230000009286 beneficial effect Effects 0.000 description 2
- 238000006555 catalytic reaction Methods 0.000 description 2
- RCFVMJKOEJFGTM-UHFFFAOYSA-N cerium zirconium Chemical compound [Zr].[Ce] RCFVMJKOEJFGTM-UHFFFAOYSA-N 0.000 description 2
- 229910000421 cerium(III) oxide Inorganic materials 0.000 description 2
- 230000000694 effects Effects 0.000 description 2
- 239000007789 gas Substances 0.000 description 2
- 238000012545 processing Methods 0.000 description 2
- 229910052761 rare earth metal Inorganic materials 0.000 description 2
- 239000006104 solid solution Substances 0.000 description 2
- 108010054220 vasodilator-stimulated phosphoprotein Proteins 0.000 description 2
- 238000003775 Density Functional Theory Methods 0.000 description 1
- 238000005054 agglomeration Methods 0.000 description 1
- 238000003915 air pollution Methods 0.000 description 1
- PNEYBMLMFCGWSK-UHFFFAOYSA-N aluminium oxide Inorganic materials [O-2].[O-2].[O-2].[Al+3].[Al+3] PNEYBMLMFCGWSK-UHFFFAOYSA-N 0.000 description 1
- WUKWITHWXAAZEY-UHFFFAOYSA-L calcium difluoride Chemical group [F-].[F-].[Ca+2] WUKWITHWXAAZEY-UHFFFAOYSA-L 0.000 description 1
- 239000000969 carrier Substances 0.000 description 1
- CETPSERCERDGAM-UHFFFAOYSA-N ceric oxide Chemical compound O=[Ce]=O CETPSERCERDGAM-UHFFFAOYSA-N 0.000 description 1
- 238000000576 coating method Methods 0.000 description 1
- 238000010276 construction Methods 0.000 description 1
- 229910052593 corundum Inorganic materials 0.000 description 1
- 238000005336 cracking Methods 0.000 description 1
- 230000007547 defect Effects 0.000 description 1
- 239000006185 dispersion Substances 0.000 description 1
- 238000011156 evaluation Methods 0.000 description 1
- 229910000510 noble metal Inorganic materials 0.000 description 1
- 239000002245 particle Substances 0.000 description 1
- 238000000746 purification Methods 0.000 description 1
- 229910001404 rare earth metal oxide Inorganic materials 0.000 description 1
- 150000002910 rare earth metals Chemical class 0.000 description 1
- 238000005204 segregation Methods 0.000 description 1
- 238000005245 sintering Methods 0.000 description 1
- 239000011232 storage material Substances 0.000 description 1
- 238000012360 testing method Methods 0.000 description 1
- 230000009466 transformation Effects 0.000 description 1
- 229910001845 yogo sapphire Inorganic materials 0.000 description 1
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- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C60/00—Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation
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- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C10/00—Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
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- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
- G16C20/30—Prediction of properties of chemical compounds, compositions or mixtures
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- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
- G16C20/90—Programming languages; Computing architectures; Database systems; Data warehousing
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- Crystallography & Structural Chemistry (AREA)
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- General Health & Medical Sciences (AREA)
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- Crystals, And After-Treatments Of Crystals (AREA)
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Cited By (2)
Publication number | Priority date | Publication date | Assignee | Title |
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CN112908426A (zh) * | 2021-02-10 | 2021-06-04 | 上海大学 | 一种基于高吸收率的二维过渡金属硫化物材料设计方法 |
CN114725408A (zh) * | 2021-01-05 | 2022-07-08 | 有研工程技术研究院有限公司 | 一种二氧化铈负载铂单原子催化剂及其结构设计方法 |
Citations (1)
Publication number | Priority date | Publication date | Assignee | Title |
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CN110210103A (zh) * | 2019-05-27 | 2019-09-06 | 北京工业大学 | 一种多相复合材料力学行为的多尺度模拟方法 |
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Publication number | Priority date | Publication date | Assignee | Title |
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CN110210103A (zh) * | 2019-05-27 | 2019-09-06 | 北京工业大学 | 一种多相复合材料力学行为的多尺度模拟方法 |
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GEGE ZHOU, WEN-TONG GENG, WEI XIAO * |
Cited By (4)
Publication number | Priority date | Publication date | Assignee | Title |
---|---|---|---|---|
CN114725408A (zh) * | 2021-01-05 | 2022-07-08 | 有研工程技术研究院有限公司 | 一种二氧化铈负载铂单原子催化剂及其结构设计方法 |
CN114725408B (zh) * | 2021-01-05 | 2023-10-27 | 有研工程技术研究院有限公司 | 一种二氧化铈负载铂单原子催化剂及其结构设计方法 |
CN112908426A (zh) * | 2021-02-10 | 2021-06-04 | 上海大学 | 一种基于高吸收率的二维过渡金属硫化物材料设计方法 |
CN112908426B (zh) * | 2021-02-10 | 2021-11-02 | 上海大学 | 一种基于高吸收率的二维过渡金属硫化物材料设计方法 |
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Application publication date: 20200623 |