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Braulio Gadiel Sanchez OrtegaBraulio Gadiel Sanchez Ortega
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Correct some typos and consistency errors
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01_phase_transitions.ipynb

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"- Pure Cu: experimental $T_m \\approx 1358$ K, from DFT $T_m = 1251 \\pm 15$ [Ref](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.96.224202)\n",
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"\n",
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"To arrive at the full phase diagram, we need to calculate the free energies at given compositions and temperaturates. For this tutorial, we will compute the melting temperature of pure Cu as the first end member. We use [GRACE-1L-OMAT](https://github.com/ICAMS/grace-tensorpotential), a universal machine-learning potential we saw extensively in this workshop.\n",
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"To arrive at the full phase diagram, we need to calculate the free energies at given compositions and temperatures. For this tutorial, we will compute the melting temperature of pure Cu as the first end member. We use [GRACE-1L-OMAT](https://github.com/ICAMS/grace-tensorpotential), a universal machine-learning potential we saw extensively in this workshop.\n",
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"We will use [calphy](https://calphy.org) to automate the free energy calculations. The workflow is:\n",
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"| Key | Value | Meaning |\n",
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"|---|---|---|\n",
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"| `temperature` | `[1200, 1400]` | Temperature range (K) for the temprature sweep. calphy integrates $F(T)$ from 1200 K to 1400 K . |\n",
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"| `temperature` | `[1200, 1400]` | Temperature range (K) for the temperature sweep. calphy integrates $F(T)$ from 1200 K to 1400 K . |\n",
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"| `pressure` | `0` | Target pressure in bar (zero pressure here) |\n",
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"| `mode` | `ts` | Temperature scaling - method that yields $F(T)$ along a path |\n",
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"| `reference_phase` | `solid` / `liquid` | Which reference free-energy model to use as a starting point for thermodynamic integration (Einstein crystal for solid, Uhlenbeck–Ford for liquid) |\n",
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"<div style=\"background: #fffde7; border-left: 4px solid #f9a825; border-radius: 6px; padding: 12px 20px; margin: 20px 0;\">\n",
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" <h2 style=\"margin: 0; color: #5d4037;\">3. Complete Ag–Cu phase diagram</h2>\n",
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" <h2 style=\"margin: 0; color: #5d4037;\">3. Complete AgCu phase diagram</h2>\n",
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"</div>"
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"Computing a complete phase diagram requires free energy calculations across the entire composition range $x_\\text{Ag} \\in [0, 1]$, at every temperature of interest, for each of the three phases present in Ag–Cu:\n",
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"Computing a complete phase diagram requires free energy calculations across the entire composition range $x_\\text{Ag} \\in [0, 1]$, at every temperature of interest, for each of the three phases present in AgCu:\n",
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"- **`cufcc`** — Cu-rich FCC solid\n",
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"- **`agfcc`** — Ag-rich FCC solid\n",
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"### Computing and plotting the phase diagram\n",
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"With the data unpacked, we load the `PhaseDiagram` class and and provide the necessary inputs. Setting `reference_element='Ag'` places $x_\\text{Ag}$ on the composition axis.\n",
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"With the data unpacked, we load the `PhaseDiagram` class and provide the necessary inputs. Setting `reference_element='Ag'` places $x_\\text{Ag}$ on the composition axis.\n",
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"The class reads in the free energy data for every composition and temperature, constructs the mixing free energy curves $\\Delta F_\\text{mix}(x)$ for each phase, and performs common tangent constructions across the full temperature range 400–1400 K in 5 K steps. "
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