ab Initio DFT and MD Simulations Serving as an Anchor for Correcting Melting Curves Reported by DAC and SW Experiments—Some Transition Metals as Illustrative Examples
The pressure–temperature scales in DAC and shock wave (SW) experiments should be corrected by taking into account the thermal pressure shifts. In the present contribution, it is further claimed that first-principle ab initio DFT and MD simulations should serve as an anchor for correcting the pressur...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-08-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/13/8/1263 |